2-[4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]acetic acid

C13H11BrN2O3 — CID 28741876

IUPAC2-[4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)c2cc(Br)c[nH]2)cc1
InChIInChI=1S/C13H11BrN2O3/c14-9-6-11(15-7-9)13(19)16-10-3-1-8(2-4-10)5-12(17)18/h1-4,6-7,15H,5H2,(H,16,19)(H,17,18)
InChIKeyQDFRXJLNIYRFIR-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.66
Rot. Bonds4

About 2-[4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]acetic acid

2-[4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]acetic acid (PubChem CID 28741876) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 2-[4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]acetic acid
PubChem CID28741876
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name2-[4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)c2cc(Br)c[nH]2)cc1
InChIInChI=1S/C13H11BrN2O3/c14-9-6-11(15-7-9)13(19)16-10-3-1-8(2-4-10)5-12(17)18/h1-4,6-7,15H,5H2,(H,16,19)(H,17,18)
InChIKeyQDFRXJLNIYRFIR-UHFFFAOYSA-N
XLogP2.66
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]phenyl]acetamide
CID 31598614
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-4-bromo-1H-pyrrole-2-carboxamide
CID 55850060
4-bromo-N-pyridin-4-yl-1H-pyrrole-2-carboxamide
CID 18109255
2-[4-[(5-butoxy-4-oxo-1H-pyridine-2-carbonyl)amino]phenyl]acetic acid
CID 67963681
4-bromo-N-(4-bromo-3-chlorophenyl)-1H-pyrrole-2-carboxamide
CID 107613080
2-[2-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]phenyl]acetic acid
CID 81318040
4-bromo-N-(3-iodo-4-methylphenyl)-1H-pyrrole-2-carboxamide
CID 60667388
4-bromo-N-(2,6-diethylphenyl)-1H-pyrrole-2-carboxamide
CID 43410595
5-bromo-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 62072760
4-bromo-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]-1H-pyrrole-2-carboxamide
CID 30780727
4-bromo-N-(4-bromo-3-methoxyphenyl)-1H-pyrrole-2-carboxamide
CID 79421457
4-bromo-N-[3-(ethylaminomethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 43601282

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]acetic acid (CID 28741876) is 2-[4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)c2cc(Br)c[nH]2)cc1.
What is the InChIKey of 2-[4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]acetic acid?
The InChIKey is QDFRXJLNIYRFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c14-9-6-11(15-7-9)13(19)16-10-3-1-8(2-4-10)5-12(17)18/h1-4,6-7,15H,5H2,(H,16,19)(H,17,18).
What are the key properties of 2-[4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]acetic acid?
2-[4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]acetic acid has a molecular weight of 323.15 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]acetic acid is sourced from PubChem (CID 28741876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).