70680600 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 17 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 12 14 15 15 16 16 17 18 17 13 5 9 21 13 30 31 6 7 19 11 13 20 8 10 9 15 16 12 22 14 23 14 24 25 26 17 27 18 28 18 29 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 5 3 6 7 19 3 1 6 5 13 11 20 2 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 5.8417 5.1622 5.1998 3.6706 4.1998 3.654 3.8908 4.6998 5.5088 2.9703 2.6768 2.1304 4.1623 2 4.7927 6.4668 5.741 6.5837 4.4918 3.37 5.5643 2.9114 2.4574 1.513 1.9369 1.4103 4.287 6.9642 7.1511 3.9857 3.0506 -3.5415 2.1272 0.4607 3.0076 0.4607 1.2756 -0.4903 -1.0781 -0.4903 -0.8288 1.3596 -0.3223 2.1368 0.6498 -2.1156 -0.8993 -2.5466 -1.9344 1.0077 1.8267 0.9623 -1.446 1.9394 -0.2654 -0.9114 0.8413 -2.4742 -0.5291 -2.1843 3.5415 3.0135 3 6 8 8 8 8 8 8 5 6 8 8 9 15 16 17 3 13 9 15 16 17 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 418 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 2 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 00000371C0732000040000000000000000000000000160000000300000000400000058810000001E02100000000D2AC1982430C082C0000088022552500082000021070008888108668808203AC1D391842008609000C8C8071888C08E00004020000200000000804000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S)-2-chloro-5,5a,6,9-tetrahydrocyclohepta[b]indole-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S)-2-chloro-5,5a,6,9-tetrahydrocyclohepta[b]indole-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>S</I>)-2-chloro-5,5<I>a</I>,6,9-tetrahydrocyclohepta[b]indole-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S)-2-chloro-5,5a,6,9-tetrahydrocyclohepta[b]indole-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S)-2-chloranyl-5,5a,6,9-tetrahydrocyclohepta[b]indole-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S)-2-chloro-5,5a,6,9-tetrahydrocyclohept[b]indole-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H13ClN2O/c15-8-5-6-12-11(7-8)9-3-1-2-4-10(14(16)18)13(9)17-12/h2-7,10,13,17H,1H2,(H2,16,18)/t10-,13?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MXRUMAPCZFVVDO-NKUHCKNESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.0716407 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H13ClN2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.72 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=CC(C2C(=C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=C[C@@H](C2C(=C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.0716407 18 2 1 1 0 0 0 0 1 -1