45479742 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 8 8 8 8 8 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 1 1 1 2 -1 3 -1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 20 21 21 21 22 22 19 42 23 24 23 24 9 12 15 9 13 17 9 10 11 14 25 12 26 27 13 16 28 29 18 30 31 32 33 34 35 19 36 37 38 39 20 40 20 41 22 23 43 24 44 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 8 9 10 11 14 1 1 9 6 8 7 25 2 1 21 23 43 22 24 44 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 37 38 39 40 41 42 43 44 0.4166 5.2694 1.8053 3.5373 2.6713 5.5331 4.4213 3.9213 4.7303 4.231 3.1123 5.2251 3.4213 3.1123 6.4846 2.0969 5.0091 2.7364 1.394 1.7158 4.4033 3.5373 4.4033 2.6713 5.4187 3.6248 4.2967 5.1604 5.8315 2.7479 2.6107 3.4767 6.6752 7.0746 6.2941 1.9122 5.5107 5.3735 4.5075 2.9348 1.3028 0 4.9403 3.5373 2.4737 6.4869 8.4869 6.4869 6.9869 1.5625 3.1 1.5611 2.1489 0.6165 2.1489 0.6174 3.1 0.9733 1.8699 1.9167 3.909 3.8847 2.6854 3.676 7.9869 8.4869 6.9869 7.9869 2.6476 0.4864 0 0.0007 0.4883 1.4749 0.6089 0.4718 1.2799 2.0605 2.4599 1.3248 3.5446 4.4106 4.2734 4.4721 4.1384 2.9328 8.2969 9.1069 6 6 8 8 8 8 8 8 8 9 11 11 13 16 18 19 14 25 13 16 18 19 20 20 -2 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 404 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800000000000000000000000000000162C00000300000000000160058010000001E00000800000E0CC1980433CE83000200880224D248008200002122000888000E6CC8882622C291938470086CC013C8D9A7B0D0F20F80400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-enedioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-2-butenedioate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>a</I><I>R</I>,8<I>b</I><I>S</I>)-3,4,8<I>b</I>-trimethyl-2,3<I>a</I>-dihydro-1<I>H</I>-pyrrolo[2,3-b]indol-7-ol;(<I>Z</I>)-but-2-enedioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-enedioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-enedioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrol[2,3-b]indol-7-ol;maleate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H18N2O.C4H4O4/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13;5-3(6)1-2-4(7)8/h4-5,8,12,16H,6-7H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-/t12-,13+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PBZRRADJWNBPNY-FFWXGFFISA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.13722174 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H20N2O5-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC12CCN(C1N(C3=C2C=C(C=C3)O)C)C.C(=CC(=O)[O-])C(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)O)C)C.C(=C\C(=O)[O-])\C(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.13722174 24 2 2 0 1 1 0 0 2 -1