3-{[(propan-2-yl)carbamoyl]amino}-1H-indole-2-carboxylic acid

• ChemBase ID: 191631
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: c1(c(c2c([nH]1)cccc2)NC(=O)NC(C)C)C(=O)O
• Canonical SMILES: CC(NC(=O)Nc1c([nH]c2c1cccc2)C(=O)O)C
• InChI: InChI=1S/C13H15N3O3/c1-7(2)14-13(19)16-10-8-5-3-4-6-9(8)15-11(10)12(17)18/h3-7,15H,1-2H3,(H,17,18)(H2,14,16,19)
• InChIKey: NWMKFCQFPPAGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(propan-2-yl)carbamoyl]amino}-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-[(isopropylcarbamoyl)amino]-1H-indole-2-carboxylic acid

Database IDs

• PubChem SID: 164247541
• PubChem CID: 905881

CALCULATED PROPERTIES

• Acid pKa: 3.8254719
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.5232184
• LogD (pH = 7.4): -1.0496756
• Log P: 2.2008157
• Molar Refractivity: 71.882 cm^3
• Polarizability: 27.572845 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds