ISDA: 9VT6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ETP

IUPAC Name: 3-bromanyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]-9~{H}-carbazole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)[nH]c1cccc(OCc3ccc(CN4CCCC4)cc3)c12

InChI: InChI=1S/C24H24N2O/c1-2-7-21-20(6-1)24-22(25-21)8-5-9-23(24)27-17-19-12-10-18(11-13-19)16-26-14-3-4-15-26/h1-2,5-13,25H,3-4,14-17H2

InChI Key: ZWKSZDSRGSVBLC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H23 Br N2 O

Molecular weight: 435.356

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-bromanyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]-9~{H}-carbazole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H23BrN2O/c25-19-10-11-21-20(14-19)24-22(26-21)4-3-5-23(24)28-16-18-8-6-17(7-9-18)15-27-12-1-2-13-27/h3-11,14,26H,1-2,12-13,15-16H2
InChIKey	InChI	1.06	MPZPFXCZCBKVNS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Brc1ccc2[nH]c3cccc(OCc4ccc(CN5CCCC5)cc4)c3c2c1
SMILES	CACTVS	3.385	Brc1ccc2[nH]c3cccc(OCc4ccc(CN5CCCC5)cc4)c3c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)OCc3ccc(cc3)CN4CCCC4)c5cc(ccc5[nH]2)Br
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)OCc3ccc(cc3)CN4CCCC4)c5cc(ccc5[nH]2)Br