ISDA: 6QUW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JJQ

IUPAC Name: (3~{a}~{R},8~{b}~{S})-2,2,3~{a},8~{b}-tetramethyl-3,4-dihydro-1~{H}-pyrrolo[2,3-b]indole

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)NC1NCCC21

InChI: InChI=1S/C10H12N2/c1-2-4-9-7(3-1)8-5-6-11-10(8)12-9/h1-4,8,10-12H,5-6H2/t8-,10+/m0/s1

InChI Key: VOWHONRMOCHCGC-WCBMZHEXSA-N

Physiochemical Descriptor:

Formula: C14 H20 N2

Molecular weight: 216.322

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{a}~{R},8~{b}~{S})-2,2,3~{a},8~{b}-tetramethyl-3,4-dihydro-1~{H}-pyrrolo[2,3-b]indole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C14H20N2/c1-12(2)9-13(3)10-7-5-6-8-11(10)15-14(13,4)16-12/h5-8,15-16H,9H2,1-4H3/t13-,14-/m0/s1
InChIKey	InChI	1.03	DUUDIYIPNBFHFB-KBPBESRZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)C[C@@]2(C)c3ccccc3N[C@@]2(C)N1
SMILES	CACTVS	3.385	CC1(C)C[C]2(C)c3ccccc3N[C]2(C)N1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@]12CC(N[C@@]1(Nc3c2cccc3)C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(CC2(c3ccccc3NC2(N1)C)C)C

Chemical Database Mapping

Database	Reference ID
PubChem	138756272