2954 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 7 7 7 7 7 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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 19 6 8 22 20 31 32 20 33 21 34 35 21 36 7 11 9 12 9 10 23 15 16 13 24 14 25 14 20 26 18 27 19 28 18 19 21 29 30 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 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 6.9473 2.5369 3.403 12.0309 12.0309 6.001 6.001 7.5309 6.9473 8.5309 5.135 5.135 4.269 4.269 9.0309 9.0309 10.5309 10.0309 10.0309 3.403 11.5309 7.1399 7.1399 5.135 5.135 3.732 8.7209 8.7209 10.3409 10.3409 2 2.5369 2.866 12.6509 11.7209 12.6509 -0.3512 -0.0465 -1.5465 1.3195 -0.4125 -0.0465 0.9535 0.4535 1.2582 0.4535 -0.5465 1.4535 -0.0465 0.9535 -0.4125 1.3195 0.4535 -0.4125 1.3195 -0.5465 0.4535 -0.9405 1.8476 -1.1665 2.0735 1.2635 -0.9494 1.8565 -0.9494 1.8565 -0.3565 0.5735 -1.8565 1.3195 1.8565 -0.4125 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 10 10 11 12 13 15 16 17 17 6 8 7 11 9 12 9 15 16 13 14 14 18 19 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 413 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B800000000000000000000000000000016000000030600000000000005801F400001C00100000000C08811E0031C0F2C99000A00326626400828020A102200899203064980820E2C09191842008609000C8C8071080C00E40000040000200008000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-carbamimidoylphenyl)-1H-indole-6-carboxamidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-carbamimidoylphenyl)-1<I>H</I>-indole-6-carboximidamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-amidinophenyl)-1H-indole-6-carboxamidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H15N5/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-8,21H,(H3,17,18)(H3,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FWBHETKCLVMNFS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.13274550 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H15N5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=CC3=C(N2)C=C(C=C3)C(=N)N)C(=N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=CC3=C(N2)C=C(C=C3)C(=N)N)C(=N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.13274550 21 0 0 0 0 0 0 0 1 -1