ISDA: 4JTU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JTU

IUPAC Name: 6-bromo-2-{4-[(2R)-butan-2-yl]phenyl}-3-methylquinoline-4-carboxylic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccc3ccccc3n2)cc1

InChI: InChI=1S/C15H11N/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H

InChI Key: FSEXLNMNADBYJU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H20 Br N O2

Molecular weight: 398.293

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	6-bromo-2-{4-[(2R)-butan-2-yl]phenyl}-3-methylquinoline-4-carboxylic acid
OpenEye OEToolkits	1.7.6	6-bromanyl-2-[4-[(2R)-butan-2-yl]phenyl]-3-methyl-quinoline-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1c3cc(Br)ccc3nc(c1C)c2ccc(cc2)C(C)CC
InChI	InChI	1.03	InChI=1S/C21H20BrNO2/c1-4-12(2)14-5-7-15(8-6-14)20-13(3)19(21(24)25)17-11-16(22)9-10-18(17)23-20/h5-12H,4H2,1-3H3,(H,24,25)/t12-/m1/s1
InChIKey	InChI	1.03	YMJMVVCOCCXSSD-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.370	CC[C@@H](C)c1ccc(cc1)c2nc3ccc(Br)cc3c(C(O)=O)c2C
SMILES	CACTVS	3.370	CC[CH](C)c1ccc(cc1)c2nc3ccc(Br)cc3c(C(O)=O)c2C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC[C@@H](C)c1ccc(cc1)c2c(c(c3cc(ccc3n2)Br)C(=O)O)C
SMILES	OpenEye OEToolkits	1.7.6	CCC(C)c1ccc(cc1)c2c(c(c3cc(ccc3n2)Br)C(=O)O)C

Chemical Database Mapping

Database	Reference ID
PubChem	7026732
ZINC	ZINC000002735561