1-(1H-indole-6-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 122536
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C15H16N2O3/c18-14(17-7-1-2-12(9-17)15(19)20)11-4-3-10-5-6-16-13(10)8-11/h3-6,8,12,16H,1-2,7,9H2,(H,19,20)
• InChIKey: LXZFFMMSVXBBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indole-6-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1H-indole-6-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(1H-indole-6-carbonyl)piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 162216889
• PubChem CID: 16395000

CALCULATED PROPERTIES

• Acid pKa: 4.240864
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31891218
• LogD (pH = 7.4): -1.406233
• Log P: 1.5990183
• Molar Refractivity: 74.2442 cm^3
• Polarizability: 29.195766 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true