24980576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 15 17 18 18 19 19 19 21 21 22 23 23 24 24 25 25 26 16 20 9 23 24 7 16 28 14 20 42 7 8 15 12 13 19 11 18 11 20 21 27 17 29 17 30 16 31 32 33 34 35 36 22 37 38 39 40 22 41 43 25 44 26 45 26 46 47 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 5.4641 4.5981 7.1962 3.732 5.4641 2.866 3.732 2.866 7.1962 6.3301 6.3301 4.5981 3.732 4.5981 2 4.5981 4.5981 8.0622 2 5.4641 7.1962 8.0622 8.0052 6.3871 7.6962 6.6962 5.7932 3.1951 5.135 3.732 4.386 3.9875 2.31 1.4631 1.69 5.135 8.5991 1.69 1.4631 2.31 7.1962 6.001 8.5991 8.5948 5.7975 8.0606 6.3317 -2.2694 1.2306 3.7306 -2.2694 -0.2694 -3.7694 -3.2694 -4.7694 2.7306 1.2306 2.2306 -3.7694 -5.2694 -0.7694 -3.2694 -1.7694 -4.7694 2.2306 -5.2694 0.7306 0.7306 1.2306 4.3184 4.3184 5.2694 5.2694 2.5406 -1.9594 -3.4594 -5.8894 -0.1868 -0.8771 -2.7325 -2.9594 -3.8064 -5.0794 2.5406 -4.7325 -5.5794 -5.8064 0.1106 -0.5794 0.9206 4.1268 4.1268 5.771 5.771 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 7 8 9 9 10 10 12 13 18 21 23 24 25 23 24 7 8 12 13 11 18 11 21 17 17 22 22 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300000000000000000000000000000016000000030600000000000000001D000001E00100000000C08C19A043EC093CC1000A8023577540082802035022008D8A1B864D80860F2C095B1942108609600C8C9871C88808E80000040001200000000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2,3-dimethylanilino)-2-oxo-ethyl]-3-pyrrol-1-yl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-(1-pyrrolyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-pyrrol-1-ylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-pyrrol-1-ylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[(2,3-dimethylphenyl)amino]-2-oxidanylidene-ethyl]-3-pyrrol-1-yl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2,3-dimethylanilino)-2-keto-ethyl]-3-pyrrol-1-yl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21N3O2/c1-15-7-5-10-19(16(15)2)23-20(25)14-22-21(26)17-8-6-9-18(13-17)24-11-3-4-12-24/h3-13H,14H2,1-2H3,(H,22,26)(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IZOTWPLGKFSDLX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.16337692 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)NC(=O)CNC(=O)C2=CC(=CC=C2)N3C=CC=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)NC(=O)CNC(=O)C2=CC(=CC=C2)N3C=CC=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.16337692 26 0 0 0 0 0 0 0 1 -1