56924668 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 48 49 50 51 52 53 54 55 56 57 58 17 8 8 8 8 8 7 6 6 6 6 6 6 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 1 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 15 16 17 18 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 27 27 27 28 28 29 29 30 30 30 31 32 34 34 33 17 30 19 23 16 19 34 58 10 11 16 9 10 12 11 13 15 14 19 35 36 17 37 18 38 39 40 41 20 18 42 21 22 25 43 26 44 28 29 27 31 32 33 45 33 46 34 47 48 31 49 32 50 51 52 53 54 55 56 57 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 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 48 49 50 51 52 53 54 55 56 57 58 10.635 2.866 6.3638 6.0531 5.0746 3.3352 6.4103 6.4103 5.4641 6.9939 5.4641 6.721 4.5981 4.5981 7.9939 6.721 3.732 3.732 6.0531 7.6995 8.3673 8.0102 5.696 4.3603 9.3458 8.9887 3.6924 6.0066 4.7175 2 5.3388 4.0496 9.6565 4.0031 7.2679 7.1035 4.5981 4.5981 7.9939 8.6139 7.9939 3.1951 8.1747 7.5961 9.7599 9.1813 3.1455 3.3099 6.6133 4.5248 1.69 1.4631 2.31 5.5314 3.4429 4.55 4.3856 3.5279 -5.3767 -1.7966 0.6535 -5.2962 -0.5033 5.3255 -3.6013 -1.9919 -2.2966 -2.7966 -3.2966 -1.0414 -1.7966 -3.7966 -2.7966 -4.5519 -2.2966 -3.2966 -0.2971 -4.7581 -4.0138 -5.7086 1.3978 2.8864 -4.22 -5.9148 3.6307 2.3483 1.1916 -2.2966 3.0926 1.9358 -5.1705 4.5812 -1.3334 -0.5534 -1.1766 -4.4166 -3.4166 -2.7966 -2.1766 -3.6066 -3.4244 -6.1701 -3.7585 -6.5041 3.9227 3.1428 2.4761 0.6022 -1.7597 -2.6066 -2.8335 3.6819 1.808 4.2892 5.0691 5.9148 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 11 13 14 17 20 20 21 22 23 23 24 24 25 26 28 29 10 11 9 10 11 13 14 17 18 18 21 22 25 26 28 29 31 32 33 33 31 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 689 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38000400000000000000000000000001600000003060C000000000005801F400001E02000800000C0EA19E2232CEF30C1600A80325F25C00828820252720089821366ED80C36F2C5B79B867B28E4C411C8E987BCD9F39EA4400100000200004880020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(2-hydroxyethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-[(4-chlorophenyl)-oxomethyl]-5-methoxy-2-methyl-3-indolyl]acetic acid [4-(2-hydroxyethyl)phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(2-hydroxyethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(2-hydroxyethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(2-hydroxyethyl)phenyl] 2-[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid [4-(2-hydroxyethyl)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H24ClNO5/c1-17-23(16-26(31)34-21-9-3-18(4-10-21)13-14-30)24-15-22(33-2)11-12-25(24)29(17)27(32)19-5-7-20(28)8-6-19/h3-12,15,30H,13-14,16H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VDBFBIVPSWDNPN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 477.1343006 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H24ClNO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 477.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC=C(C=C4)CCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC=C(C=C4)CCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 477.1343006 34 0 0 0 0 0 0 0 1 -1