33471 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 7 7 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 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 3 4 6 7 8 24 5 15 16 7 10 8 17 18 9 11 19 20 21 22 10 12 23 13 25 14 26 14 27 28 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 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 3.8908 2.6768 2.9703 4.1998 2.1304 4.6998 3.654 2 5.5088 5.1998 4.7927 6.4668 5.741 6.5837 2.5396 3.3088 1.513 1.9369 4.2332 3.5678 1.6582 1.4194 5.5643 2.4574 4.287 6.9642 5.8034 7.1511 -0.1868 1.6632 -0.5252 0.7643 -0.0188 -0.7746 1.5792 0.9533 -0.1868 0.7643 -1.812 -0.5957 -2.243 -1.6308 -0.9712 -1.0446 0.0382 -0.6078 1.8004 2.1932 1.4706 0.7357 1.2659 2.243 -2.1706 -0.2255 -2.8599 -1.8808 8 8 8 8 8 8 8 8 8 8 1 1 4 6 6 9 9 11 12 13 4 6 10 9 11 10 12 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 205 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0730000000000000000000000000000000160000000300000000580000058B1F000001C00100000000C08C11E0430C0F3CC1000A0032462440082802021022008D8A03864980860E2C0D191942008609000C8C8071080800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5-tetrahydro-1<I>H</I>-[1,4]diazepino[1,2-a]indole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5-tetrahydro-1H-[1,4]diazepin[1,2-a]indole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H14N2/c1-2-5-12-10(4-1)8-11-9-13-6-3-7-14(11)12/h1-2,4-5,8,13H,3,6-7,9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FEJCIXJKPISCJV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.115698455 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H14N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CNCC2=CC3=CC=CC=C3N2C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CNCC2=CC3=CC=CC=C3N2C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.115698455 14 0 0 0 0 0 0 0 1 -1