1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase ID: 219275
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H18N2O3/c19-15(18-7-3-4-11(10-18)16(20)21)8-12-9-17-14-6-2-1-5-13(12)14/h1-2,5-6,9,11,17H,3-4,7-8,10H2,(H,20,21)
• InChIKey: SKNWPQGTUNBHPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 164275185
• PubChem CID: 16409188

CALCULATED PROPERTIES

• Acid pKa: 4.4222903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4681299
• LogD (pH = 7.4): -1.2915361
• Log P: 1.5791837
• Molar Refractivity: 78.2956 cm^3
• Polarizability: 31.246668 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds