9904242 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 37 38 39 40 41 42 43 44 45 46 47 7 7 7 6 6 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 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 18 18 19 20 20 20 21 21 21 4 10 11 14 19 41 22 5 6 23 7 24 25 8 26 27 9 28 29 9 12 13 15 30 31 16 32 33 14 18 17 34 17 20 35 36 21 37 38 39 19 40 22 42 43 44 45 46 47 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 4 1 6 5 23 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 7.274 4.5836 2 7.2778 8.1799 6.3798 8.1719 6.3958 7.2619 8.1381 6.406 5.5298 7.2619 5.5298 8.1342 6.4022 6.3958 4.5836 4 8.9983 5.5342 3 7.8142 8.7899 8.3935 6.1618 5.7706 8.3764 8.7835 8.3524 8.7482 5.795 6.1962 7.7988 7.9199 7.524 7.0132 6.612 6.3958 4.391 4.391 9.3104 9.534 8.6862 5.8422 4.9961 5.2263 1.4783 -2.8957 -2.0909 0.4783 -0.0425 -0.0494 -1.0841 -1.0909 -1.5909 1.9817 1.975 -1.5909 -2.5909 -2.5909 2.9816 2.975 -3.0909 -1.2862 -2.0909 3.485 3.4716 -2.0909 0.7894 -0.1533 0.5396 0.531 -0.1649 -1.6694 -0.9827 1.3999 2.0917 2.0803 1.3916 -2.9009 3.5634 2.8716 2.8697 3.5584 -3.7109 -0.6969 -3.485 2.9492 3.797 4.0207 4.0098 3.7796 2.9335 8 8 6 8 8 8 8 8 8 8 8 2 2 4 8 8 9 12 12 13 14 18 14 19 1 9 12 13 14 18 17 17 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 406 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B0000000000000000000000000000000160000000306000000000000058C1F000001C00100000000C28C11E0432C0F3C99000B00724624400A2802021022008992038649808A0E2C09191842008609000C8C80F1080C00E88000240001200001000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R)-8-(dipropylamino)-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R)-8-(dipropylamino)-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8<I>R</I>)-8-(dipropylamino)-6,7,8,9-tetrahydro-3<I>H</I>-benzo[e]indole-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R)-8-(dipropylamino)-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R)-8-(dipropylamino)-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R)-8-(dipropylamino)-6,7,8,9-tetrahydro-3H-benz[e]indole-2-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H25N3/c1-3-9-22(10-4-2)16-7-5-14-6-8-19-18(17(14)12-16)11-15(13-20)21-19/h6,8,11,16,21H,3-5,7,9-10,12H2,1-2H3/t16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WDDZPZKGLZNGEH-MRXNPFEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.204847810 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H25N3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN(CCC)C1CCC2=C(C1)C3=C(C=C2)NC(=C3)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN(CCC)[C@@H]1CCC2=C(C1)C3=C(C=C2)NC(=C3)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 42.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.204847810 22 1 1 0 0 0 0 0 1 -1