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

C14H13BrN2O3 — CID 81318040

IUPAC2-[2-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C14H13BrN2O3/c15-11-6-12(16-8-11)14(20)17-7-10-4-2-1-3-9(10)5-13(18)19/h1-4,6,8,16H,5,7H2,(H,17,20)(H,18,19)
InChIKeyHUEIXOZXRNVUCE-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.33
Rot. Bonds5

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

2-[2-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]phenyl]acetic acid (PubChem CID 81318040) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 2-[2-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]phenyl]acetic acid
PubChem CID81318040
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name2-[2-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C14H13BrN2O3/c15-11-6-12(16-8-11)14(20)17-7-10-4-2-1-3-9(10)5-13(18)19/h1-4,6,8,16H,5,7H2,(H,17,20)(H,18,19)
InChIKeyHUEIXOZXRNVUCE-UHFFFAOYSA-N
XLogP2.33
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[[2-(difluoromethoxy)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 30462324
4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide
CID 32979369
N-(2-amino-2-phenylethyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 63120519
4-bromo-N-(1H-pyrrol-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 106385056
2-[4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]acetic acid
CID 28741876
4-bromo-N-[2-(2-ethylanilino)-2-oxoethyl]-1H-pyrrole-2-carboxamide
CID 17470625
4-chloro-N-[(2-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide
CID 115598815
4-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-pyrrole-2-carboxamide
CID 112669921
4-bromo-N-(2,6-diethylphenyl)-1H-pyrrole-2-carboxamide
CID 43410595
N-[3-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-phenylacetamide
CID 33472385
4-bromo-N-(2-hydroxy-2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 65111935
4-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-1H-pyrrole-2-carboxamide
CID 83120766

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]phenyl]acetic acid (CID 81318040) is 2-[2-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]phenyl]acetic acid is O=C(O)Cc1ccccc1CNC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of 2-[2-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]phenyl]acetic acid?
The InChIKey is HUEIXOZXRNVUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c15-11-6-12(16-8-11)14(20)17-7-10-4-2-1-3-9(10)5-13(18)19/h1-4,6,8,16H,5,7H2,(H,17,20)(H,18,19).
What are the key properties of 2-[2-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]phenyl]acetic acid?
2-[2-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]phenyl]acetic acid has a molecular weight of 337.17 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 81318040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).