4-[5-(7-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid

C20H15NO3 — CID 10567482

IUPAC4-[5-(7-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1cccc2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)oc12
InChIInChI=1S/C20H15NO3/c1-12-3-2-4-15-11-18(24-19(12)15)17-10-9-16(21-17)13-5-7-14(8-6-13)20(22)23/h2-11,21H,1H3,(H,22,23)
InChIKeyQDVVWBBNBIGFHJ-UHFFFAOYSA-N
MW317.34 g/mol
LogP5.10
Rot. Bonds3

About 4-[5-(7-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid

4-[5-(7-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 10567482) has the molecular formula C20H15NO3 and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-[5-(7-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(7-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID10567482
Molecular FormulaC20H15NO3
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name4-[5-(7-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1cccc2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)oc12
InChIInChI=1S/C20H15NO3/c1-12-3-2-4-15-11-18(24-19(12)15)17-10-9-16(21-17)13-5-7-14(8-6-13)20(22)23/h2-11,21H,1H3,(H,22,23)
InChIKeyQDVVWBBNBIGFHJ-UHFFFAOYSA-N
XLogP5.10
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.34
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-Methoxyindole-2-carboxylic acid
CID 20401
5-(phenylmethoxy)-1H-indole-2-carboxylic acid
CID 81146
4-(benzyloxy)-1H-indole-2-carboxylic acid
CID 2735497
Bis(1H-2-indolyl)methanone deriv. 50
CID 5330546
Bis(1H-2-indolyl)methanone deriv. 54
CID 5330549
3-(3-(Naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 25100119
7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid
CID 68935925
ER-38925
CID 9884006
CID 9886636
CID 9886636
4-[5-(4,7-dichloro-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 9951340
4-[5-(5,7-dimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 10853970
5-phenoxy-1H-indole-2-carboxylic acid
CID 4270371

Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(7-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 10567482) is 4-[5-(7-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(7-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(7-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid is Cc1cccc2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)oc12.
What is the InChIKey of 4-[5-(7-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is QDVVWBBNBIGFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3/c1-12-3-2-4-15-11-18(24-19(12)15)17-10-9-16(21-17)13-5-7-14(8-6-13)20(22)23/h2-11,21H,1H3,(H,22,23).
What are the key properties of 4-[5-(7-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(7-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 317.34 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 10567482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).