ISDA: 29OI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J4B

IUPAC Name: 8-bromanyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c3c([nH]c2c1)CNCC3

InChI: InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2

InChI Key: CFTOTSJVQRFXOF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H11 Br N2

Molecular weight: 251.122

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 2

Rotatable Bonds: 0

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	8-bromanyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H11BrN2/c12-9-3-1-2-8-7-4-5-13-6-10(7)14-11(8)9/h1-3,13-14H,4-6H2
InChIKey	InChI	1.06	QDAJATJOFYZEDN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Brc1cccc2c3CCNCc3[nH]c12
SMILES	CACTVS	3.385	Brc1cccc2c3CCNCc3[nH]c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c3c([nH]c2c(c1)Br)CNCC3
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c3c([nH]c2c(c1)Br)CNCC3

Chemical Database Mapping

Database	Reference ID
PubChem	10467319