2-(1H-indol-2-ylformamido)hexanoic acid

• ChemBase ID: 59776
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C15H18N2O3/c1-2-3-7-12(15(19)20)17-14(18)13-9-10-6-4-5-8-11(10)16-13/h4-6,8-9,12,16H,2-3,7H2,1H3,(H,17,18)(H,19,20)
• InChIKey: GXFLWIWAJYBOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-2-ylformamido)hexanoic acid
• IUPAC Traditional name: 2-(1H-indol-2-ylformamido)hexanoic acid
• Synonyms: N-(1H-Indol-2-ylcarbonyl)norleucine

Database IDs

• MDL Number: MFCD09790019
• PubChem SID: 162064539
• PubChem CID: 16415943

CALCULATED PROPERTIES

• Acid pKa: 4.1134377
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.123807
• LogD (pH = 7.4): -0.56571585
• Log P: 2.5247326
• Molar Refractivity: 75.3016 cm^3
• Polarizability: 29.926987 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false