4-[3-(2-aminoethynyl)-4-(2-methylpropyl)pyrrol-1-yl]benzoic acid

C17H18N2O2 — CID 145494151

IUPAC4-[3-(2-aminoethynyl)-4-(2-methylpropyl)pyrrol-1-yl]benzoic acid
SMILESCC(C)Cc1cn(-c2ccc(C(=O)O)cc2)cc1C#CN
InChIInChI=1S/C17H18N2O2/c1-12(2)9-15-11-19(10-14(15)7-8-18)16-5-3-13(4-6-16)17(20)21/h3-6,10-12H,9,18H2,1-2H3,(H,20,21)
InChIKeyATTQSIQXXZZJFT-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.64
Rot. Bonds4

About 4-[3-(2-aminoethynyl)-4-(2-methylpropyl)pyrrol-1-yl]benzoic acid

4-[3-(2-aminoethynyl)-4-(2-methylpropyl)pyrrol-1-yl]benzoic acid (PubChem CID 145494151) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[3-(2-aminoethynyl)-4-(2-methylpropyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-aminoethynyl)-4-(2-methylpropyl)pyrrol-1-yl]benzoic acid
PubChem CID145494151
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-[3-(2-aminoethynyl)-4-(2-methylpropyl)pyrrol-1-yl]benzoic acid
SMILESCC(C)Cc1cn(-c2ccc(C(=O)O)cc2)cc1C#CN
InChIInChI=1S/C17H18N2O2/c1-12(2)9-15-11-19(10-14(15)7-8-18)16-5-3-13(4-6-16)17(20)21/h3-6,10-12H,9,18H2,1-2H3,(H,20,21)
InChIKeyATTQSIQXXZZJFT-UHFFFAOYSA-N
XLogP2.64
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoethynyl)-4-(2-methylpropyl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(2-aminoethynyl)-4-(2-methylpropyl)pyrrol-1-yl]benzoic acid (CID 145494151) is 4-[3-(2-aminoethynyl)-4-(2-methylpropyl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2-aminoethynyl)-4-(2-methylpropyl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2-aminoethynyl)-4-(2-methylpropyl)pyrrol-1-yl]benzoic acid is CC(C)Cc1cn(-c2ccc(C(=O)O)cc2)cc1C#CN.
What is the InChIKey of 4-[3-(2-aminoethynyl)-4-(2-methylpropyl)pyrrol-1-yl]benzoic acid?
The InChIKey is ATTQSIQXXZZJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12(2)9-15-11-19(10-14(15)7-8-18)16-5-3-13(4-6-16)17(20)21/h3-6,10-12H,9,18H2,1-2H3,(H,20,21).
What are the key properties of 4-[3-(2-aminoethynyl)-4-(2-methylpropyl)pyrrol-1-yl]benzoic acid?
4-[3-(2-aminoethynyl)-4-(2-methylpropyl)pyrrol-1-yl]benzoic acid has a molecular weight of 282.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethynyl)-4-(2-methylpropyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 145494151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).