sodium (1R,6S)-6-{[2-(1H-indol-3-yl)ethyl]carbamoyl}cyclohex-3-ene-1-carboxylate

• ChemBase ID: 186856
• Molecular Formular: C18H19N2NaO3
• Molecular Mass: 334.34483
• Monoisotopic Mass: 334.12933676
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)[C@@H]1[C@H](C(=O)[O-])CC=CC1.[Na+]
• Canonical SMILES: O=C([C@H]1CC=CC[C@H]1C(=O)[O-])NCCc1c[nH]c2c1cccc2.[Na+]
• InChI: InChI=1S/C18H20N2O3.Na/c21-17(14-6-1-2-7-15(14)18(22)23)19-10-9-12-11-20-16-8-4-3-5-13(12)16;/h1-5,8,11,14-15,20H,6-7,9-10H2,(H,19,21)(H,22,23);/q;+1/p-1/t14-,15+;/m0./s1
• InChIKey: NAFYEGZLLBJYIJ-LDXVYITESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1R,6S)-6-{[2-(1H-indol-3-yl)ethyl]carbamoyl}cyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: sodium (1R,6S)-6-{[2-(1H-indol-3-yl)ethyl]carbamoyl}cyclohex-3-ene-1-carboxylate

Database IDs

• PubChem SID: 164242766
• PubChem CID: 23704774

CALCULATED PROPERTIES

• Acid pKa: 4.4661274
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2086978
• LogD (pH = 7.4): -0.5565611
• Log P: 2.2796092
• Molar Refractivity: 99.2125 cm^3
• Polarizability: 34.581215 Å^3
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Derivatives & analogs of Natural Compounds