ISDA: 9VT0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ETJ

IUPAC Name: 4-[[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 H24 N2 O

Molecular weight: 356.460

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 27

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	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
InChIKey	InChI	1.06	ZWKSZDSRGSVBLC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CCN(C1)Cc2ccc(COc3cccc4[nH]c5ccccc5c34)cc2
SMILES	CACTVS	3.385	C1CCN(C1)Cc2ccc(COc3cccc4[nH]c5ccccc5c34)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c3c([nH]2)cccc3OCc4ccc(cc4)CN5CCCC5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c3c([nH]2)cccc3OCc4ccc(cc4)CN5CCCC5