3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid

C21H14N2O2 — CID 91758764

IUPAC3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cccc(C#Cc2c[nH]c3ccccc23)c1-n1cccc1
InChIInChI=1S/C21H14N2O2/c24-21(25)18-8-5-6-15(20(18)23-12-3-4-13-23)10-11-16-14-22-19-9-2-1-7-17(16)19/h1-9,12-14,22H,(H,24,25)
InChIKeyAXQGBFKGMFQKNN-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.06
Rot. Bonds2

About 3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid

3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid (PubChem CID 91758764) has the molecular formula C21H14N2O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid
PubChem CID91758764
Molecular FormulaC21H14N2O2
Molecular Weight326.36 g/mol
Exact Mass326.11
IUPAC Name3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cccc(C#Cc2c[nH]c3ccccc23)c1-n1cccc1
InChIInChI=1S/C21H14N2O2/c24-21(25)18-8-5-6-15(20(18)23-12-3-4-13-23)10-11-16-14-22-19-9-2-1-7-17(16)19/h1-9,12-14,22H,(H,24,25)
InChIKeyAXQGBFKGMFQKNN-UHFFFAOYSA-N
XLogP4.06
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078053
3-[2-(2-chlorophenyl)ethynyl]-1H-indole
CID 135058681
1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid
CID 87759700
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
(Z)-3-hydroxy-1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 101442248
2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid
CID 154150793
1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583
3-amino-1H-indole-4-carboxylic acid
CID 83481883
2-[1H-indole-3-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 62818979
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
sodium 1H-indole-3-carboxylate
CID 23698293
(1H-indol-3-ylamino)carbamic acid
CID 150338134

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid?
The IUPAC name of 3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid (CID 91758764) is 3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid is O=C(O)c1cccc(C#Cc2c[nH]c3ccccc23)c1-n1cccc1.
What is the InChIKey of 3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid?
The InChIKey is AXQGBFKGMFQKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2/c24-21(25)18-8-5-6-15(20(18)23-12-3-4-13-23)10-11-16-14-22-19-9-2-1-7-17(16)19/h1-9,12-14,22H,(H,24,25).
What are the key properties of 3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid?
3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid has a molecular weight of 326.36 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 91758764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).