63555680 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 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 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 15 16 16 17 17 18 19 19 20 21 21 21 12 18 21 4 6 7 5 9 8 10 12 22 23 8 24 25 13 26 11 27 13 15 14 28 16 17 29 30 31 18 32 19 33 20 20 34 35 36 37 38 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 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 7.5013 6.1191 5.5443 4.5981 4.5981 5.855 6.1279 5.5443 3.732 3.732 2.866 6.8335 2.866 7.1441 2 6.4763 8.1226 6.787 8.4333 7.7654 6.4298 5.2411 5.8344 6.7479 5.7369 3.732 3.732 2.3291 2.31 1.4631 1.69 5.8696 8.5367 9.04 7.9581 5.8404 6.6224 7.0191 1.4336 -2.7003 1.8461 2.1508 3.1508 0.8956 2.6508 3.4556 1.6508 3.6508 3.1508 0.6893 2.1508 -0.2612 3.6508 -1.0055 -0.4674 -1.956 -1.4179 -2.1622 -3.6508 0.8082 0.2759 2.6508 4.0449 1.0308 4.2708 1.8408 4.1878 3.9608 3.1139 -0.8776 -0.0059 -1.5458 -2.7515 -3.8434 -4.2401 -3.4582 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 7 9 10 11 14 14 16 17 18 19 4 7 5 9 8 10 8 13 11 13 16 17 18 19 20 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 370 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 0 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 00000371E07A300000000000000000000000000000016000000030600000000000005801F400001E00000000000C0CC19E063EC6F30C1400A803B477440082882035222008D821BE6CD80C26F2C4B5BB84312864C011C8E9879AD8F28E08000300000200001000060000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-2-(5-methylindol-1-yl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-2-(5-methyl-1-indolyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-2-(5-methylindol-1-yl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-2-(5-methylindol-1-yl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-2-(5-methylindol-1-yl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-2-(5-methylindol-1-yl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17NO2/c1-13-6-7-17-14(10-13)8-9-19(17)12-18(20)15-4-3-5-16(11-15)21-2/h3-11H,12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LVKRCUUXZCBSFB-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 2021.05.07 279.125928785 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N(C=C2)CC(=O)C3=CC(=CC=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N(C=C2)CC(=O)C3=CC(=CC=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 31.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.125928785 21 0 0 0 0 0 0 0 1 -1