ISDA: 9Y6F

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CSU

IUPAC Name: (R)-(9-ethyl-9H-carbazol-3-yl)(quinolin-5-yl)methanol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(Cc2ccc3[nH]c4ccccc4c3c2)c2cccnc2c1

InChI: InChI=1S/C22H16N2/c1-2-8-21-18(6-1)19-14-15(10-11-22(19)24-21)13-16-5-3-9-20-17(16)7-4-12-23-20/h1-12,14,24H,13H2

InChI Key: OUHKHAWSIDTLOI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H20 N2 O

Molecular weight: 352.428

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(R)-(9-ethyl-9H-carbazol-3-yl)(quinolin-5-yl)methanol
OpenEye OEToolkits	3.1.0.0	(~{R})-(9-ethylcarbazol-3-yl)-quinolin-5-yl-methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC(c1cccc2ncccc21)c1cc2c3ccccc3n(CC)c2cc1
InChI	InChI	1.06	InChI=1S/C24H20N2O/c1-2-26-22-11-4-3-7-18(22)20-15-16(12-13-23(20)26)24(27)19-8-5-10-21-17(19)9-6-14-25-21/h3-15,24,27H,2H2,1H3/t24-/m1/s1
InChIKey	InChI	1.06	TZOSKHBHYRMLGA-XMMPIXPASA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1c2ccccc2c3cc(ccc13)[C@@H](O)c4cccc5ncccc45
SMILES	CACTVS	3.385	CCn1c2ccccc2c3cc(ccc13)[CH](O)c4cccc5ncccc45
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCn1c2ccccc2c3c1ccc(c3)[C@H](c4cccc5c4cccn5)O
SMILES	OpenEye OEToolkits	3.1.0.0	CCn1c2ccccc2c3c1ccc(c3)C(c4cccc5c4cccn5)O