Structural Complex
Chemical ID: A1EWK
IUPAC Name: (3~{a}~{S},8~{b}~{S})-8~{b}-[(3~{a}~{R},8~{b}~{R})-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indol-8~{b}-yl]-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indole
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2c(c1)N[C@@H]1NCC[C@]21[C@@]12CCN[C@@H]1Nc1ccccc12
InChI: InChI=1S/C20H22N4/c1-3-7-15-13(5-1)19(9-11-21-17(19)23-15)20-10-12-22-18(20)24-16-8-4-2-6-14(16)20/h1-8,17-18,21-24H,9-12H2/t17-,18+,19-,20+
InChI Key: IQBVOGARWJRFCL-FGYAAKKASA-N
Physiochemical Descriptor:
Formula: C22 H26 N4
Molecular weight: 346.469
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 2
Rotatable Bonds: 3
Heavy Atoms: 26
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (3~{a}~{S},8~{b}~{S})-8~{b}-[(3~{a}~{R},8~{b}~{R})-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indol-8~{b}-yl]-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indole
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20+,21+,22-
InChIKey InChI 1.06 HOYXPMHLHJOGHD-ZDNVTZCJSA-N
SMILES_CANONICAL CACTVS 3.385 CN1CC[C@@]2([C@H]1Nc3ccccc23)[C@]45CCN(C)[C@H]4Nc6ccccc56
SMILES CACTVS 3.385 CN1CC[C]2([CH]1Nc3ccccc23)[C]45CCN(C)[CH]4Nc6ccccc56
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CN1CC[C@]2([C@@H]1Nc3c2cccc3)[C@@]45CCN([C@@H]4Nc6c5cccc6)C
SMILES OpenEye OEToolkits 2.0.7 CN1CCC2(C1Nc3c2cccc3)C45CCN(C4Nc6c5cccc6)C
Chemical Database Mapping
Database Reference ID
PubChem 11727714
ChEBI 38971
ZINC ZINC000013837638
SureChEMBL SCHEMBL20927442
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