63718571 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 8 7 7 7 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 2 2 2 3 3 4 5 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 11 6 8 11 14 17 19 6 7 22 23 20 21 8 9 10 12 24 13 25 14 13 26 27 15 16 28 18 29 18 30 19 2 1 1 1 2 1 3 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 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 4.3211 4.6783 6.6353 9.8815 4.6783 5.2619 3.732 3.732 2.866 2.866 4.9889 2 2 5.9674 6.2781 7.2566 7.6138 7.9244 8.903 5.7227 5.7227 5.2156 4.4272 2.866 2.866 1.4631 1.4631 5.864 7.4492 8.0279 -1.4404 0.2544 -0.1581 -1.7272 1.8638 1.0591 1.5591 0.5591 2.0591 0.0591 -0.6961 1.5591 0.5591 -0.9024 -1.8529 -2.0591 -0.3643 -1.3148 -1.521 0.6444 1.4738 2.1731 2.4307 2.6791 -0.5609 1.8691 0.2491 -2.3144 -2.6484 0.0972 8 8 8 8 8 8 8 8 8 8 8 8 3 3 7 7 8 9 10 12 14 15 16 17 14 17 8 9 10 12 13 13 15 16 18 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 399 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07320000000000000000000000000000001600000003C400000000000005801C000001E00000000000C08C19E043CC093081000B80735775400A2802037022008D821B864D808E0F2C095B1942108608600C8C98F1888800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(indoline-1-carbonyl)pyridine-3-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2,3-dihydroindol-1-yl(oxo)methyl]-3-pyridinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2,3-dihydroindole-1-carbonyl)pyridine-3-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2,3-dihydroindole-1-carbonyl)pyridine-3-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2,3-dihydroindol-1-ylcarbonyl)pyridine-3-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(indoline-1-carbonyl)nicotinonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H11N3O/c16-9-11-5-6-13(17-10-11)15(19)18-8-7-12-3-1-2-4-14(12)18/h1-6,10H,7-8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GLDGCYFUKJTJPE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.090211983 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H11N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(C2=CC=CC=C21)C(=O)C3=NC=C(C=C3)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(C2=CC=CC=C21)C(=O)C3=NC=C(C=C3)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.090211983 19 0 0 0 0 0 0 0 1 -1