5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid

C14H15NO2 — CID 4715364

IUPAC5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)c(C)[nH]2)cc1C
InChIInChI=1S/C14H15NO2/c1-8-4-5-11(6-9(8)2)13-7-12(14(16)17)10(3)15-13/h4-7,15H,1-3H3,(H,16,17)
InChIKeyIVINRFQYECVDKJ-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.31
Rot. Bonds2

About 5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid

5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 4715364) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID4715364
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)c(C)[nH]2)cc1C
InChIInChI=1S/C14H15NO2/c1-8-4-5-11(6-9(8)2)13-7-12(14(16)17)10(3)15-13/h4-7,15H,1-3H3,(H,16,17)
InChIKeyIVINRFQYECVDKJ-UHFFFAOYSA-N
XLogP3.31
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 2063433
2-phenyl-1H-indole-6-carboxylic acid
CID 826252
2-(1H-indol-2-yl)benzoic acid
CID 711638
methyl 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate
CID 3423
3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid
CID 801500
4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-1H-pyrrol-2-yl]-benzoic acid
CID 14726558
4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 15487486
1-benzyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
CID 3312874
5-phenyl-1H-pyrrole-2-carboxylic acid
CID 226199
Ethyl 2-methyl-4,5-diphenyl-1H-pyrrole-3-carboxylate
CID 253134
2,3-Dimethyl-1H-indole-6-carboxylic acid
CID 2772885
2-(2,5-Dimethylpyrrol-1-yl)benzoic acid
CID 292956

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid (CID 4715364) is 5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)c(C)[nH]2)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is IVINRFQYECVDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-8-4-5-11(6-9(8)2)13-7-12(14(16)17)10(3)15-13/h4-7,15H,1-3H3,(H,16,17).
What are the key properties of 5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid?
5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 4715364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).