ISDA: 8BSZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: RGU

IUPAC Name: (3~{a}~{R})-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CC[C@@H]2Cc3ccccc3N12

InChI: InChI=1S/C11H11NO/c13-11-6-5-9-7-8-3-1-2-4-10(8)12(9)11/h1-4,9H,5-7H2/t9-/m1/s1

InChI Key: QPPMCKRHXDXQPA-SECBINFHSA-N

Physiochemical Descriptor:

Formula: C11 H11 N O

Molecular weight: 173.211

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	(3~{a}~{R})-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H11NO/c13-11-6-5-9-7-8-3-1-2-4-10(8)12(9)11/h1-4,9H,5-7H2/t9-/m1/s1
InChIKey	InChI	1.06	QPPMCKRHXDXQPA-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1CC[C@@H]2Cc3ccccc3N12
SMILES	CACTVS	3.385	O=C1CC[CH]2Cc3ccccc3N12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)C[C@@H]3N2C(=O)CC3
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)CC3N2C(=O)CC3

Chemical Database Mapping

Database	Reference ID
PubChem	166001320