5-bromo-1-[(2-methylquinolin-4-yl)methyl]pyrrole-3-carboxylic acid

C16H13BrN2O2 — CID 79231432

IUPAC5-bromo-1-[(2-methylquinolin-4-yl)methyl]pyrrole-3-carboxylic acid
SMILESCc1cc(Cn2cc(C(=O)O)cc2Br)c2ccccc2n1
InChIInChI=1S/C16H13BrN2O2/c1-10-6-11(13-4-2-3-5-14(13)18-10)8-19-9-12(16(20)21)7-15(19)17/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyJXYPRAQTSSZTDP-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.85
Rot. Bonds3

About 5-bromo-1-[(2-methylquinolin-4-yl)methyl]pyrrole-3-carboxylic acid

5-bromo-1-[(2-methylquinolin-4-yl)methyl]pyrrole-3-carboxylic acid (PubChem CID 79231432) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 5-bromo-1-[(2-methylquinolin-4-yl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[(2-methylquinolin-4-yl)methyl]pyrrole-3-carboxylic acid
PubChem CID79231432
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name5-bromo-1-[(2-methylquinolin-4-yl)methyl]pyrrole-3-carboxylic acid
SMILESCc1cc(Cn2cc(C(=O)O)cc2Br)c2ccccc2n1
InChIInChI=1S/C16H13BrN2O2/c1-10-6-11(13-4-2-3-5-14(13)18-10)8-19-9-12(16(20)21)7-15(19)17/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyJXYPRAQTSSZTDP-UHFFFAOYSA-N
XLogP3.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-1-[(2-methylquinolin-4-yl)methyl]pyrimidine-2,4-dione
CID 79231970
2-(2-methylquinolin-4-yl)acetic acid
CID 79019861
1-[1-[(2-methylquinolin-4-yl)methyl]pyrrol-3-yl]ethanone
CID 79240684
5-bromo-1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 114850265
2-methyl-4-[(2-methylimidazol-1-yl)methyl]quinoline
CID 78995513
5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid
CID 79114822
3-amino-1-[(2-methylquinolin-4-yl)methyl]pyridin-2-one
CID 79235474
4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775
5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 79113235
methyl 1-[(2-methylquinolin-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxylate
CID 71844832
1-(2-methylquinolin-4-yl)hexan-3-one
CID 79429367
2-ethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 79425482

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2-methylquinolin-4-yl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-[(2-methylquinolin-4-yl)methyl]pyrrole-3-carboxylic acid (CID 79231432) is 5-bromo-1-[(2-methylquinolin-4-yl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[(2-methylquinolin-4-yl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-[(2-methylquinolin-4-yl)methyl]pyrrole-3-carboxylic acid is Cc1cc(Cn2cc(C(=O)O)cc2Br)c2ccccc2n1.
What is the InChIKey of 5-bromo-1-[(2-methylquinolin-4-yl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is JXYPRAQTSSZTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-10-6-11(13-4-2-3-5-14(13)18-10)8-19-9-12(16(20)21)7-15(19)17/h2-7,9H,8H2,1H3,(H,20,21).
What are the key properties of 5-bromo-1-[(2-methylquinolin-4-yl)methyl]pyrrole-3-carboxylic acid?
5-bromo-1-[(2-methylquinolin-4-yl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 345.20 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2-methylquinolin-4-yl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 79231432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).