3-(2,5-dimethylpyrrol-1-yl)naphthalene-2-carboxylic acid

C17H15NO2 — CID 29048417

IUPAC3-(2,5-dimethylpyrrol-1-yl)naphthalene-2-carboxylic acid
SMILESCc1ccc(C)n1-c1cc2ccccc2cc1C(=O)O
InChIInChI=1S/C17H15NO2/c1-11-7-8-12(2)18(11)16-10-14-6-4-3-5-13(14)9-15(16)17(19)20/h3-10H,1-2H3,(H,19,20)
InChIKeyBQLSAWNNPBBTGC-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.95
Rot. Bonds2

About 3-(2,5-dimethylpyrrol-1-yl)naphthalene-2-carboxylic acid

3-(2,5-dimethylpyrrol-1-yl)naphthalene-2-carboxylic acid (PubChem CID 29048417) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)naphthalene-2-carboxylic acid
PubChem CID29048417
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)naphthalene-2-carboxylic acid
SMILESCc1ccc(C)n1-c1cc2ccccc2cc1C(=O)O
InChIInChI=1S/C17H15NO2/c1-11-7-8-12(2)18(11)16-10-14-6-4-3-5-13(14)9-15(16)17(19)20/h3-10H,1-2H3,(H,19,20)
InChIKeyBQLSAWNNPBBTGC-UHFFFAOYSA-N
XLogP3.95
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.95
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

6-Methyl-2-phenylquinoline-4-carboxylic acid
CID 698707
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10017976
3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid
CID 801500
2-(2,4-Dimethylphenyl)quinoline-4-carboxylic acid
CID 230602
9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10022216
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
4-Methyl-3-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
CID 213321
3-(2-Methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
CID 213330
Benzoic acid, p-(2-methyl-5-phenylpyrrol-1-yl)-
CID 213331
2-(Naphthalen-2-yl)quinoline-4-carboxylic acid
CID 680333

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)naphthalene-2-carboxylic acid?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)naphthalene-2-carboxylic acid (CID 29048417) is 3-(2,5-dimethylpyrrol-1-yl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)naphthalene-2-carboxylic acid?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)naphthalene-2-carboxylic acid is Cc1ccc(C)n1-c1cc2ccccc2cc1C(=O)O.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)naphthalene-2-carboxylic acid?
The InChIKey is BQLSAWNNPBBTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-11-7-8-12(2)18(11)16-10-14-6-4-3-5-13(14)9-15(16)17(19)20/h3-10H,1-2H3,(H,19,20).
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)naphthalene-2-carboxylic acid?
3-(2,5-dimethylpyrrol-1-yl)naphthalene-2-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 29048417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).