6-bromo-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)quinoline-4-carboxylic acid

C21H15BrN2O2 — CID 58487630

IUPAC6-bromo-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)quinoline-4-carboxylic acid
SMILESCc1[nH]c(-c2ccccc2)cc1-c1cc(C(=O)O)c2cc(Br)ccc2n1
InChIInChI=1S/C21H15BrN2O2/c1-12-15(10-19(23-12)13-5-3-2-4-6-13)20-11-17(21(25)26)16-9-14(22)7-8-18(16)24-20/h2-11,23H,1H3,(H,25,26)
InChIKeyPOTQLEKSHISODE-UHFFFAOYSA-N
MW407.27 g/mol
LogP5.67
Rot. Bonds3

About 6-bromo-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)quinoline-4-carboxylic acid

6-bromo-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)quinoline-4-carboxylic acid (PubChem CID 58487630) has the molecular formula C21H15BrN2O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is 6-bromo-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)quinoline-4-carboxylic acid
PubChem CID58487630
Molecular FormulaC21H15BrN2O2
Molecular Weight407.27 g/mol
Exact Mass406.03
IUPAC Name6-bromo-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)quinoline-4-carboxylic acid
SMILESCc1[nH]c(-c2ccccc2)cc1-c1cc(C(=O)O)c2cc(Br)ccc2n1
InChIInChI=1S/C21H15BrN2O2/c1-12-15(10-19(23-12)13-5-3-2-4-6-13)20-11-17(21(25)26)16-9-14(22)7-8-18(16)24-20/h2-11,23H,1H3,(H,25,26)
InChIKeyPOTQLEKSHISODE-UHFFFAOYSA-N
XLogP5.67
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.27
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-2-(2-methylphenyl)quinoline-4-carboxylic acid
CID 3972726
6-bromo-2-(2-bromophenyl)quinoline-4-carboxylic acid
CID 994225
6-bromo-2-pyridin-3-ylquinoline-4-carboxylic acid
CID 694704
6-bromo-2-phenylquinoline-4-carboxylate
CID 6974957
6-bromo-2-(3-chlorophenyl)quinoline-4-carboxylic acid
CID 3972728
2-(2-carboxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 15376151
6-bromo-2-(2-chlorophenyl)quinoline-4-carbonyl chloride
CID 46779275
6-bromo-2-(2,4-dimethylphenyl)quinoline-4-carboxylate
CID 4747845
6-bromo-2-naphthalen-1-ylquinoline-4-carboxamide
CID 91689273
6-bromo-2-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid
CID 53495399
6-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-yl)quinoline-4-carboxylic acid
CID 3674997
3-(7-bromo-4-carboxyquinolin-2-yl)naphthalen-2-olate
CID 135827965

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)quinoline-4-carboxylic acid?
The IUPAC name of 6-bromo-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)quinoline-4-carboxylic acid (CID 58487630) is 6-bromo-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromo-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-bromo-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)quinoline-4-carboxylic acid is Cc1[nH]c(-c2ccccc2)cc1-c1cc(C(=O)O)c2cc(Br)ccc2n1.
What is the InChIKey of 6-bromo-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)quinoline-4-carboxylic acid?
The InChIKey is POTQLEKSHISODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O2/c1-12-15(10-19(23-12)13-5-3-2-4-6-13)20-11-17(21(25)26)16-9-14(22)7-8-18(16)24-20/h2-11,23H,1H3,(H,25,26).
What are the key properties of 6-bromo-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)quinoline-4-carboxylic acid?
6-bromo-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)quinoline-4-carboxylic acid has a molecular weight of 407.27 g/mol, XLogP of 5.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 58487630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).