71571534 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 8 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 19 19 20 20 22 22 23 18 21 41 21 6 10 28 17 18 8 9 8 10 11 13 12 24 25 16 15 26 27 14 18 29 30 31 17 19 21 32 33 34 35 36 20 22 37 23 38 23 39 40 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 6.2619 10.6665 9.3813 6.7094 4.6783 5.9674 7.3701 6.3758 4.9889 7.5763 8.0405 4.6783 5.8772 3.732 9.0183 8.4892 3.732 5.2619 2.866 2.866 9.6887 2 2 4.9684 4.3751 8.2738 7.5153 6.6436 6.4147 5.5682 5.3398 8.785 9.5435 8.236 9.0551 8.7423 2.866 2.866 1.4631 1.4631 11.0822 -1.997 1.8358 2.997 -0.706 -2.8017 -0.0355 0.7711 0.8773 -0.2418 -0.2075 1.513 -1.1923 1.7442 -1.497 1.3034 -0.6158 -2.497 -1.997 -0.997 -2.997 2.0454 -1.497 -2.497 0.3779 -0.1544 2.0875 1.8425 -1.3224 2.0533 2.2817 1.4351 0.729 0.974 -1.1817 -0.8689 -0.0498 -0.377 -3.617 -1.187 -2.807 2.2958 8 8 8 8 8 8 8 8 8 8 8 4 4 6 7 7 14 14 17 19 20 22 6 10 8 8 10 17 19 20 22 23 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 657 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07B3000000000000000000000000000000162000000200000000000000040018000001E00100800000C08819E00028892C99200A80325F25C008280202100200899213044D8082072C09191844008649000C8C9079CD9F39E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2,4-dimethyl-5-[(2-oxoindol-3-yl)methyl]-1H-pyrrol-3-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2,4-dimethyl-5-[(2-oxo-3-indolyl)methyl]-1H-pyrrol-3-yl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2,4-dimethyl-5-[(2-oxoindol-3-yl)methyl]-1<I>H</I>-pyrrol-3-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2,4-dimethyl-5-[(2-oxoindol-3-yl)methyl]-1H-pyrrol-3-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2,4-dimethyl-5-[(2-oxidanylideneindol-3-yl)methyl]-1H-pyrrol-3-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[(2-ketoindol-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,19H,7-9H2,1-2H3,(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JGQXAFCJYWIEFR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.13174244 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(NC(=C1CCC(=O)O)C)CC2=C3C=CC=CC3=NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(NC(=C1CCC(=O)O)C)CC2=C3C=CC=CC3=NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.13174244 23 0 0 0 0 0 0 0 1 -1