71024473 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 8 7 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 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 14 14 15 16 16 18 18 19 19 19 20 20 21 21 22 23 24 24 24 16 18 13 17 38 17 6 8 10 7 11 9 12 13 25 26 10 17 27 14 28 15 29 16 15 30 31 32 33 20 21 22 23 24 22 34 23 35 36 37 39 40 41 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 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 7.2566 6.6353 5.9674 4.3211 4.6783 3.732 3.732 4.9889 4.6783 5.2619 2.866 2.866 5.9674 2 2 6.2781 4.9889 7.5673 8.1886 8.5458 6.8994 8.8564 7.2101 8.4993 4.3751 4.9684 5.8819 2.866 2.866 1.4631 1.4631 5.6643 6.2575 8.9598 6.2928 9.4631 6.796 6.16 7.9099 8.6919 9.0886 -0.9335 0.9676 4.1462 4.6843 1.38 1.6848 2.6848 0.4295 2.9895 2.1848 1.1848 3.1848 0.2233 1.6848 2.6848 -0.7272 3.94 -1.884 -3.785 -2.0902 -2.6283 -3.0407 -3.5788 -4.7355 0.3421 -0.1902 2.1848 0.5647 3.8048 1.3748 2.9947 -0.8146 -1.3469 -1.6287 -2.5004 -3.1686 -4.0403 4.7355 -4.9281 -5.3249 -4.5429 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 9 11 12 14 18 18 19 19 20 21 6 10 7 11 9 12 10 14 15 15 20 21 22 23 22 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 458 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A380000000000000000000000000000016000000030600000000000005801F400001E00000800000C0CE19E063ECEF30C1600A803B4F74C0282882035222008D821FE6CD80C26FAC4B5BF8679A8E6C011C8F9C7BCC8E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-(4-methylphenoxy)-2-oxo-propyl]indole-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-(4-methylphenoxy)-2-oxopropyl]-3-indolecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-(4-methylphenoxy)-2-oxopropyl]indole-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-(4-methylphenoxy)-2-oxopropyl]indole-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-(4-methylphenoxy)-2-oxidanylidene-propyl]indole-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-keto-3-(4-methylphenoxy)propyl]indole-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17NO4/c1-13-6-8-15(9-7-13)24-12-14(21)10-20-11-17(19(22)23)16-4-2-3-5-18(16)20/h2-9,11H,10,12H2,1H3,(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WMPGDBBGRMJLCF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.11575802 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)OCC(=O)CN2C=C(C3=CC=CC=C32)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)OCC(=O)CN2C=C(C3=CC=CC=C32)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.11575802 24 0 0 0 0 0 0 0 1 -1