2-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]acetic acid

C16H17NO3 — CID 53212678

IUPAC2-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]acetic acid
SMILESCC(C)c1ccc(C(=O)c2cccn2CC(=O)O)cc1
InChIInChI=1S/C16H17NO3/c1-11(2)12-5-7-13(8-6-12)16(20)14-4-3-9-17(14)10-15(18)19/h3-9,11H,10H2,1-2H3,(H,18,19)
InChIKeyHSYVTZVLKOELMS-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.93
Rot. Bonds5

About 2-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]acetic acid

2-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]acetic acid (PubChem CID 53212678) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]acetic acid
PubChem CID53212678
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]acetic acid
SMILESCC(C)c1ccc(C(=O)c2cccn2CC(=O)O)cc1
InChIInChI=1S/C16H17NO3/c1-11(2)12-5-7-13(8-6-12)16(20)14-4-3-9-17(14)10-15(18)19/h3-9,11H,10H2,1-2H3,(H,18,19)
InChIKeyHSYVTZVLKOELMS-UHFFFAOYSA-N
XLogP2.93
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-fluorobenzoyl)pyrrol-1-yl]acetic acid
CID 53212675
(1-ethylpyrrol-2-yl)-phenylmethanone
CID 23048985
bis[4-(4-propan-2-ylphenyl)phenyl]methanone
CID 175028930
2-[2-(2-methylbutylcarbamoyl)pyrrol-1-yl]acetic acid
CID 79330816
2-[2-(2-methoxypropylcarbamoyl)pyrrol-1-yl]acetic acid
CID 102700126
2-[2-[ethyl(methyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79324864
(4-ethylphenyl)-(1-prop-2-enylpyrrol-2-yl)methanone
CID 23117004
2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid
CID 79322304
(4-chlorophenyl)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methanone
CID 177375481
2-[2-(1-ethoxypropan-2-ylcarbamoyl)pyrrol-1-yl]acetic acid
CID 79331225
2-[2-[(4-ethylphenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79325005
2-[2-[(2-methoxy-2-methylpropyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 104764740

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]acetic acid (CID 53212678) is 2-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]acetic acid is CC(C)c1ccc(C(=O)c2cccn2CC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]acetic acid?
The InChIKey is HSYVTZVLKOELMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11(2)12-5-7-13(8-6-12)16(20)14-4-3-9-17(14)10-15(18)19/h3-9,11H,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]acetic acid?
2-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]acetic acid has a molecular weight of 271.32 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 53212678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).