4-bromo-2-[(3-chloroquinolin-6-yl)methyl]-3H-pyrrole-5-carboxylic acid

C15H10BrClN2O2 — CID 159181302

IUPAC4-bromo-2-[(3-chloroquinolin-6-yl)methyl]-3H-pyrrole-5-carboxylic acid
SMILESO=C(O)C1=C(Br)CC(Cc2ccc3ncc(Cl)cc3c2)=N1
InChIInChI=1S/C15H10BrClN2O2/c16-12-6-11(19-14(12)15(20)21)4-8-1-2-13-9(3-8)5-10(17)7-18-13/h1-3,5,7H,4,6H2,(H,20,21)
InChIKeyNSUCLAGHEXDODY-UHFFFAOYSA-N
MW365.61 g/mol
LogP3.97
Rot. Bonds3

About 4-bromo-2-[(3-chloroquinolin-6-yl)methyl]-3H-pyrrole-5-carboxylic acid

4-bromo-2-[(3-chloroquinolin-6-yl)methyl]-3H-pyrrole-5-carboxylic acid (PubChem CID 159181302) has the molecular formula C15H10BrClN2O2 and a molecular weight of 365.61 g/mol. Its IUPAC name is 4-bromo-2-[(3-chloroquinolin-6-yl)methyl]-3H-pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-2-[(3-chloroquinolin-6-yl)methyl]-3H-pyrrole-5-carboxylic acid
PubChem CID159181302
Molecular FormulaC15H10BrClN2O2
Molecular Weight365.61 g/mol
Exact Mass363.96
IUPAC Name4-bromo-2-[(3-chloroquinolin-6-yl)methyl]-3H-pyrrole-5-carboxylic acid
SMILESO=C(O)C1=C(Br)CC(Cc2ccc3ncc(Cl)cc3c2)=N1
InChIInChI=1S/C15H10BrClN2O2/c16-12-6-11(19-14(12)15(20)21)4-8-1-2-13-9(3-8)5-10(17)7-18-13/h1-3,5,7H,4,6H2,(H,20,21)
InChIKeyNSUCLAGHEXDODY-UHFFFAOYSA-N
XLogP3.97
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.61
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride
CID 135354526
5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid
CID 134178437
3-chloro-6-[[4-(1-ethoxyethenyl)-5-(trifluoromethyl)-3H-pyrrol-2-yl]methyl]quinoline
CID 134178818
5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid;hydrochloride
CID 135354686
2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 139329877
2-(3-chloroquinolin-6-yl)acetohydrazide
CID 134178519
3-[(3-chloroquinolin-6-yl)methyl]imidazo[1,5-a]pyridine-1-carboxylic acid;ethane
CID 145441097
5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carboxamide
CID 135354689
6-chloroquinoline-3-carboxylic acid
CID 14241492
3-chloro-6-(chloromethyl)quinoline;(3-chloroquinolin-6-yl)methanol;ethane
CID 145002031
1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid
CID 134178738
3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane
CID 145440952

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-chloroquinolin-6-yl)methyl]-3H-pyrrole-5-carboxylic acid?
The IUPAC name of 4-bromo-2-[(3-chloroquinolin-6-yl)methyl]-3H-pyrrole-5-carboxylic acid (CID 159181302) is 4-bromo-2-[(3-chloroquinolin-6-yl)methyl]-3H-pyrrole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-2-[(3-chloroquinolin-6-yl)methyl]-3H-pyrrole-5-carboxylic acid?
The canonical SMILES for 4-bromo-2-[(3-chloroquinolin-6-yl)methyl]-3H-pyrrole-5-carboxylic acid is O=C(O)C1=C(Br)CC(Cc2ccc3ncc(Cl)cc3c2)=N1.
What is the InChIKey of 4-bromo-2-[(3-chloroquinolin-6-yl)methyl]-3H-pyrrole-5-carboxylic acid?
The InChIKey is NSUCLAGHEXDODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClN2O2/c16-12-6-11(19-14(12)15(20)21)4-8-1-2-13-9(3-8)5-10(17)7-18-13/h1-3,5,7H,4,6H2,(H,20,21).
What are the key properties of 4-bromo-2-[(3-chloroquinolin-6-yl)methyl]-3H-pyrrole-5-carboxylic acid?
4-bromo-2-[(3-chloroquinolin-6-yl)methyl]-3H-pyrrole-5-carboxylic acid has a molecular weight of 365.61 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-chloroquinolin-6-yl)methyl]-3H-pyrrole-5-carboxylic acid is sourced from PubChem (CID 159181302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).