2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid

C15H15NO3 — CID 5509

IUPAC2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
SMILESCc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1
InChIInChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeyUPSPUYADGBWSHF-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.19
Rot. Bonds4

About 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid

2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid (PubChem CID 5509) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
PubChem CID5509
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
SMILESCc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1
InChIInChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeyUPSPUYADGBWSHF-UHFFFAOYSA-N
XLogP2.19
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ketorolac
CID 3826
Zomepirac
CID 5733
Tolmetin Sodium
CID 23665411
(+)-Ketorolac
CID 181818
CS 0777
CID 11371290
Sodium 5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate
CID 16220118
Tolmetin sodium dihydrate
CID 23677829
Zomepirac Sodium
CID 23663418
4-(2,5-Dimethyl-Pyrrol-1-Ylmethyl)-Benzoic Acid
CID 659752
3-[1-(carboxymethyl)-5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 707445
2-(2,5-dimethyl-1H-pyrrol-1-yl)-3-phenylpropanoic acid
CID 654761
2-(2-Benzoylpyrrol-1-yl)acetic acid
CID 3239785

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid (CID 5509) is 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid is Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1.
What is the InChIKey of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid?
The InChIKey is UPSPUYADGBWSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid?
2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid has a molecular weight of 257.29 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid is sourced from PubChem (CID 5509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).