ISDA: 9WJA

A1EWC
SAH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EWC

IUPAC Name: (3~{a}~{R},8~{b}~{R})-8~{b}-[(3~{a}~{R},8~{b}~{S})-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[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: C21 H24 N4

Molecular weight: 332.442

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 2

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{a}~{R},8~{b}~{R})-8~{b}-[(3~{a}~{R},8~{b}~{S})-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[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/C21H24N4/c1-25-13-11-21(15-7-3-5-9-17(15)24-19(21)25)20-10-12-22-18(20)23-16-8-4-2-6-14(16)20/h2-9,18-19,22-24H,10-13H2,1H3/t18-,19-,20-,21+/m1/s1
InChIKey	InChI	1.06	GIJFCQMARBCAJG-NCYKPQTJSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CC[C@]2([C@@H]1Nc3ccccc23)[C@@]45CCN[C@@H]4Nc6ccccc56
SMILES	CACTVS	3.385	CN1CC[C]2([CH]1Nc3ccccc23)[C]45CCN[CH]4Nc6ccccc56
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CC[C@]2([C@@H]1Nc3c2cccc3)[C@@]45CCN[C@@H]4Nc6c5cccc6
SMILES	OpenEye OEToolkits	2.0.7	CN1CCC2(C1Nc3c2cccc3)C45CCNC4Nc6c5cccc6

Chemical Database Mapping

Database	Reference ID
PubChem	21581056

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