2-[3-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid

C14H13NO3 — CID 3060065

IUPAC2-[3-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(C(=O)c2ccc[nH]2)c1
InChIInChI=1S/C14H13NO3/c1-9(14(17)18)10-4-2-5-11(8-10)13(16)12-6-3-7-15-12/h2-9,15H,1H3,(H,17,18)
InChIKeyCFGUJZQKPYSGRP-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.43
Rot. Bonds4

About 2-[3-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid

2-[3-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid (PubChem CID 3060065) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-[3-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid
PubChem CID3060065
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name2-[3-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(C(=O)c2ccc[nH]2)c1
InChIInChI=1S/C14H13NO3/c1-9(14(17)18)10-4-2-5-11(8-10)13(16)12-6-3-7-15-12/h2-9,15H,1H3,(H,17,18)
InChIKeyCFGUJZQKPYSGRP-UHFFFAOYSA-N
XLogP2.43
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Phenyl(1H-pyrrol-2-YL)methanone
CID 24370
Indole-3-(4'-oxo)butyric acid
CID 730037
(2E)-1-phenyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 5929854
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate
CID 2453689
4-phenethyl-1H-pyrrole-2-carboxylic Acid
CID 11845294
1-methyl-4-phenyl-1H-pyrrole-2-carboxylic acid
CID 13331296
methyl 4-phenyl-1H-pyrrole-2-carboxylate
CID 11593641
3-(3-oxobutyl)-1H-indole-7-carboxylic acid
CID 789890
4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylic Acid
CID 1485146
[2-(2-methylbenzoyl)-1H-pyrrol-1-yl]acetic acid
CID 3238188
3-[5-acetyl-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
CID 75412003
4-(2-phenylacetyl)-1H-pyrrole-2-carboxylic acid
CID 1489208

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid?
The IUPAC name of 2-[3-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid (CID 3060065) is 2-[3-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[3-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid?
The canonical SMILES for 2-[3-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid is CC(C(=O)O)c1cccc(C(=O)c2ccc[nH]2)c1.
What is the InChIKey of 2-[3-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid?
The InChIKey is CFGUJZQKPYSGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-9(14(17)18)10-4-2-5-11(8-10)13(16)12-6-3-7-15-12/h2-9,15H,1H3,(H,17,18).
What are the key properties of 2-[3-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid?
2-[3-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid has a molecular weight of 243.26 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid is sourced from PubChem (CID 3060065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).