2-[2-(2-methylbenzoyl)pyrrol-1-yl]acetic acid

C14H13NO3 — CID 3238188

IUPAC2-[2-(2-methylbenzoyl)pyrrol-1-yl]acetic acid
SMILESCc1ccccc1C(=O)c1cccn1CC(=O)O
InChIInChI=1S/C14H13NO3/c1-10-5-2-3-6-11(10)14(18)12-7-4-8-15(12)9-13(16)17/h2-8H,9H2,1H3,(H,16,17)
InChIKeyJVSHVQJBUZHUDZ-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.11
Rot. Bonds4

About 2-[2-(2-methylbenzoyl)pyrrol-1-yl]acetic acid

2-[2-(2-methylbenzoyl)pyrrol-1-yl]acetic acid (PubChem CID 3238188) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-[2-(2-methylbenzoyl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methylbenzoyl)pyrrol-1-yl]acetic acid
PubChem CID3238188
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name2-[2-(2-methylbenzoyl)pyrrol-1-yl]acetic acid
SMILESCc1ccccc1C(=O)c1cccn1CC(=O)O
InChIInChI=1S/C14H13NO3/c1-10-5-2-3-6-11(10)14(18)12-7-4-8-15(12)9-13(16)17/h2-8H,9H2,1H3,(H,16,17)
InChIKeyJVSHVQJBUZHUDZ-UHFFFAOYSA-N
XLogP2.11
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylbenzoyl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-(2-methylbenzoyl)pyrrol-1-yl]acetic acid (CID 3238188) is 2-[2-(2-methylbenzoyl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-methylbenzoyl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(2-methylbenzoyl)pyrrol-1-yl]acetic acid is Cc1ccccc1C(=O)c1cccn1CC(=O)O.
What is the InChIKey of 2-[2-(2-methylbenzoyl)pyrrol-1-yl]acetic acid?
The InChIKey is JVSHVQJBUZHUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-10-5-2-3-6-11(10)14(18)12-7-4-8-15(12)9-13(16)17/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of 2-[2-(2-methylbenzoyl)pyrrol-1-yl]acetic acid?
2-[2-(2-methylbenzoyl)pyrrol-1-yl]acetic acid has a molecular weight of 243.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylbenzoyl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 3238188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).