1.0 2020-05-05 15:49:15 UTC 2020-05-05 18:40:47 UTC BMDB0109655 Indole-3-acetamide 1H-Indole-3-acetamide 3-Indoleacetamide Indoleacetamide Auxin amide (indol-3-yl)Acetamide 1-Indole-3-acetamide 2-(1H-Indol-3-yl)acetamide 2-(3-Indolyl)acetamide 3-Indolylacetamide IAM Indole-3-acetamide Indole-3-acetamide (6ci,8ci) Indole-3-acetamide (8ci) TSC TSR C10H10N2O 174.1992 174.079312952 2-(1H-indol-3-yl)acetamide indole-3-acetamide 879-37-8 NC(=O)CC1=CNC2=C1C=CC=C2 InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) ZOAMBXDOGPRZLP-UHFFFAOYSA-N belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles 3-alkylindoles Azacyclic compounds Benzenoids Carboximidic acids Heteroaromatic compounds Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Substituted pyrroles 3-alkylindole Aromatic heteropolycyclic compound Azacycle Benzenoid Carboximidic acid Carboximidic acid derivative Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole Substituted pyrrole Aromatic heteropolycyclic compounds a small molecule acetamides indoles logp 1.17 ALOGPS logs -2.02 ALOGPS logp 0.9 ChemAxon pka_strongest_acidic 15.94 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 2-(1H-indol-3-yl)acetamide ChemAxon average_mass 174.1992 ChemAxon mono_mass 174.079312952 ChemAxon smiles NC(=O)CC1=CNC2=C1C=CC=C2 ChemAxon formula C10H10N2O ChemAxon inchi InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) ChemAxon inchikey ZOAMBXDOGPRZLP-UHFFFAOYSA-N ChemAxon polar_surface_area 58.88 ChemAxon refractivity 50.27 ChemAxon polarizability 18.23 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 3668 Specdb::MsIr 3669 Specdb::MsIr 3670 Specdb::NmrOneD 3993 Specdb::NmrOneD 4280 Specdb::NmrOneD 247368 Specdb::NmrOneD 247369 Specdb::NmrOneD 247370 Specdb::NmrOneD 247371 Specdb::NmrOneD 247372 Specdb::NmrOneD 247373 Specdb::NmrOneD 247374 Specdb::NmrOneD 247375 Specdb::NmrOneD 247376 Specdb::NmrOneD 247377 Specdb::NmrOneD 247378 Specdb::NmrOneD 247379 Specdb::NmrOneD 247380 Specdb::NmrOneD 247381 Specdb::NmrOneD 247382 Specdb::NmrOneD 247383 Specdb::NmrOneD 247384 Specdb::NmrOneD 247385 Specdb::NmrOneD 247386 Specdb::NmrOneD 247387 Specdb::EiMs 1867 Specdb::CMs 1759 Specdb::CMs 1805 Specdb::CMs 24962 Specdb::CMs 31603 Specdb::CMs 31604 Specdb::CMs 32258 Specdb::CMs 32259 Specdb::CMs 32260 Specdb::CMs 32261 Specdb::CMs 160915 Specdb::MsMs 21170 Specdb::MsMs 21171 Specdb::MsMs 21172 Specdb::MsMs 22721 Specdb::MsMs 22722 Specdb::MsMs 22723 Specdb::MsMs 437982 Specdb::MsMs 437983 Specdb::MsMs 437984 Specdb::MsMs 437985 Specdb::MsMs 437986 Specdb::MsMs 440147 Specdb::MsMs 451976 Specdb::MsMs 2241956 Specdb::MsMs 2243889 Specdb::MsMs 2244083 Specdb::MsMs 2245991 Specdb::MsMs 2246213 Specdb::MsMs 2248092 Specdb::MsMs 2250182 Specdb::MsMs 2250235 Specdb::MsMs 2252185 Specdb::MsMs 2254951 Specdb::MsMs 2255602 Specdb::MsMs 2266416 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 FDB000937 386 C00000108 397 16031 TSR C02693 DB08652 CPD-237