2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]acetic acid

C15H17NO2 — CID 3039302

IUPAC2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]acetic acid
SMILESCc1ccc(-n2c(C)cc(CC(=O)O)c2C)cc1
InChIInChI=1S/C15H17NO2/c1-10-4-6-14(7-5-10)16-11(2)8-13(12(16)3)9-15(17)18/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyUUVCVTSSMHFGDP-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.03
Rot. Bonds3

About 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]acetic acid

2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]acetic acid (PubChem CID 3039302) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]acetic acid
PubChem CID3039302
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]acetic acid
SMILESCc1ccc(-n2c(C)cc(CC(=O)O)c2C)cc1
InChIInChI=1S/C15H17NO2/c1-10-4-6-14(7-5-10)16-11(2)8-13(12(16)3)9-15(17)18/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyUUVCVTSSMHFGDP-UHFFFAOYSA-N
XLogP3.03
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

Clopirac
CID 39299
3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 213329
2-(4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl)acetic acid
CID 767161
4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 459078
2,5-Dimethyl-1-(4-ethoxycarbonylphenyl)pyrrole
CID 702059
4-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methylbenzoic acid
CID 776845
Benzoic acid, p-(2-methyl-5-phenylpyrrol-1-yl)-
CID 213331
4-[2-(2-carboxyethyl)-5-phenyl-1H-pyrrol-1-yl]benzoic acid
CID 954365
3-[1-(4-acetylphenyl)-5-phenyl-1H-pyrrol-2-yl]propanoic acid
CID 2083618
2-(1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)acetic acid
CID 3039301
3-(5-Phenyl-1-propylpyrrol-2-yl)propanoic acid
CID 954363
3-{1-[4-(methoxycarbonyl)phenyl]-5-phenyl-1H-pyrrol-2-yl}propanoic acid
CID 2083616

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]acetic acid?
The IUPAC name of 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]acetic acid (CID 3039302) is 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]acetic acid is Cc1ccc(-n2c(C)cc(CC(=O)O)c2C)cc1.
What is the InChIKey of 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]acetic acid?
The InChIKey is UUVCVTSSMHFGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-10-4-6-14(7-5-10)16-11(2)8-13(12(16)3)9-15(17)18/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]acetic acid?
2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]acetic acid has a molecular weight of 243.31 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]acetic acid is sourced from PubChem (CID 3039302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).