2-[1-methyl-2-(4-methylphenyl)pyrrol-3-yl]acetic acid

C14H15NO2 — CID 96601352

IUPAC2-[1-methyl-2-(4-methylphenyl)pyrrol-3-yl]acetic acid
SMILESCc1ccc(-c2c(CC(=O)O)ccn2C)cc1
InChIInChI=1S/C14H15NO2/c1-10-3-5-11(6-4-10)14-12(9-13(16)17)7-8-15(14)2/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyXKYJTPUGALTSTQ-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.63
Rot. Bonds3

About 2-[1-methyl-2-(4-methylphenyl)pyrrol-3-yl]acetic acid

2-[1-methyl-2-(4-methylphenyl)pyrrol-3-yl]acetic acid (PubChem CID 96601352) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[1-methyl-2-(4-methylphenyl)pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-methyl-2-(4-methylphenyl)pyrrol-3-yl]acetic acid
PubChem CID96601352
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2-[1-methyl-2-(4-methylphenyl)pyrrol-3-yl]acetic acid
SMILESCc1ccc(-c2c(CC(=O)O)ccn2C)cc1
InChIInChI=1S/C14H15NO2/c1-10-3-5-11(6-4-10)14-12(9-13(16)17)7-8-15(14)2/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyXKYJTPUGALTSTQ-UHFFFAOYSA-N
XLogP2.63
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-2-(4-methylphenyl)pyrrol-3-yl]acetic acid?
The IUPAC name of 2-[1-methyl-2-(4-methylphenyl)pyrrol-3-yl]acetic acid (CID 96601352) is 2-[1-methyl-2-(4-methylphenyl)pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-methyl-2-(4-methylphenyl)pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[1-methyl-2-(4-methylphenyl)pyrrol-3-yl]acetic acid is Cc1ccc(-c2c(CC(=O)O)ccn2C)cc1.
What is the InChIKey of 2-[1-methyl-2-(4-methylphenyl)pyrrol-3-yl]acetic acid?
The InChIKey is XKYJTPUGALTSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10-3-5-11(6-4-10)14-12(9-13(16)17)7-8-15(14)2/h3-8H,9H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-methyl-2-(4-methylphenyl)pyrrol-3-yl]acetic acid?
2-[1-methyl-2-(4-methylphenyl)pyrrol-3-yl]acetic acid has a molecular weight of 229.28 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-2-(4-methylphenyl)pyrrol-3-yl]acetic acid is sourced from PubChem (CID 96601352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).