(1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 182972
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: c1(C(=O)[C@H]2[C@@H](C(=O)O)CC=CC2)c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)[C@H]1CC=CC[C@H]1C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H15NO3/c18-15(11-6-1-2-7-12(11)16(19)20)13-9-17-14-8-4-3-5-10(13)14/h1-5,8-9,11-12,17H,6-7H2,(H,19,20)/t11-,12+/m1/s1
• InChIKey: GKBUBSSAMVENEJ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: (1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylic acid

Database IDs

• PubChem SID: 164238882
• PubChem CID: 11859763

CALCULATED PROPERTIES

• Acid pKa: 4.4298124
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4998381
• LogD (pH = 7.4): -0.26086274
• Log P: 2.6039803
• Molar Refractivity: 76.106 cm^3
• Polarizability: 29.861706 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds