69229001 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 8 8 8 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 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 17 17 18 18 19 19 20 20 21 22 22 22 14 22 16 36 16 5 8 9 6 10 7 11 8 13 16 12 23 24 14 25 15 26 17 18 27 28 29 15 30 19 31 20 32 21 33 21 34 35 37 38 39 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 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 2.866 8.4939 8.4939 6.4103 5.4641 5.4641 6.4103 6.9939 6.721 4.5981 4.5981 6.0531 6.721 3.732 3.732 7.9939 6.3638 5.0746 5.696 4.4068 4.7175 2 7.1035 7.2679 4.5981 4.5981 7.3103 6.9136 6.1317 3.1951 6.9705 4.882 5.8886 3.8001 4.3034 9.1139 2.31 1.4631 1.69 0.2196 2.0856 0.3535 0.4148 0.7196 1.7196 2.0243 1.2196 -0.5357 0.2196 2.2196 -1.28 2.9748 0.7196 1.7196 1.2196 -2.2305 -1.0738 -2.9748 -1.8181 -2.7686 0.7196 -1.0236 -0.2437 -0.4004 2.8396 2.7822 3.5641 3.1674 2.0296 -2.3584 -0.4845 -3.5641 -1.6902 -3.2301 2.0856 1.2565 1.0296 0.1826 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 10 11 12 12 14 17 18 19 20 5 8 6 10 7 11 8 14 15 17 18 15 19 20 21 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 394 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300000000000000000000000000000016000000030600000000000005801F400001E00000800000C0CC19E0632CEF30C1600A80324F24C0482882027222008D821BE6CD80E26F2C4B5BB84712866C019D8F90798D9F39EA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-6-methoxy-3-methyl-indole-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-3-methyl-1-(phenylmethyl)-2-indolecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-6-methoxy-3-methylindole-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-6-methoxy-3-methylindole-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-3-methyl-1-(phenylmethyl)indole-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-6-methoxy-3-methyl-indole-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17NO3/c1-12-15-9-8-14(22-2)10-16(15)19(17(12)18(20)21)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ISOWKJHSPFHORC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.12084340 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N(C2=C1C=CC(=C2)OC)CC3=CC=CC=C3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N(C2=C1C=CC(=C2)OC)CC3=CC=CC=C3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 51.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.12084340 22 0 0 0 0 0 0 0 1 -1