3071 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 7 7 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 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 10 24 9 11 25 4 5 20 21 6 10 7 11 8 12 9 13 14 15 22 23 16 26 17 27 18 28 19 29 18 30 19 31 32 33 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 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 4.6783 7.5675 4.9889 4.6783 5.9674 3.732 6.3726 3.732 7.3667 5.2619 6.7044 2.866 5.969 2.866 7.9573 2 6.5596 2 7.5537 4.9684 4.3751 5.8819 6.6375 4.8709 8.1326 2.866 5.3526 2.866 8.5737 1.4631 6.3094 1.4631 7.9199 -2.4033 0.1891 0.1567 -0.7938 0.3629 -1.0986 1.2707 -2.0986 1.1627 -1.5986 -0.3042 -0.5986 2.1856 -2.5986 1.9697 -1.0986 2.9926 -2.0986 2.8846 0.7763 0.244 -1.5986 -0.9206 -2.9926 -0.066 0.0214 2.2526 -3.2186 1.9028 -0.7886 3.5599 -2.4086 3.385 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 5 5 6 6 7 7 8 9 12 13 14 15 16 17 8 10 9 11 6 10 7 11 8 12 9 13 14 15 16 17 18 19 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 286 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B0000000000000000000000000000000162C0000030600000000000005801FE00001C00100000000C08C11E043CC0F2C99000A0033467440082802031022008D9A03864980820E2C09191842008609000C8C8071080C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1H-indol-3-ylmethyl)-1H-indole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1H-indol-3-ylmethyl)-1H-indole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1<I>H</I>-indol-3-ylmethyl)-1<I>H</I>-indole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1H-indol-3-ylmethyl)-1H-indole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1H-indol-3-ylmethyl)-1H-indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1H-indol-3-ylmethyl)-1H-indole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VFTRKSBEFQDZKX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.115698455 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H14N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=CN2)CC3=CNC4=CC=CC=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=CN2)CC3=CNC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 31.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.115698455 19 0 0 0 0 0 0 0 1 -1