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

• ChemBase ID: 181537
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)[C@@H]1[C@@H](C(=O)OC)CC=CC1
• Canonical SMILES: COC(=O)[C@H]1CC=CC[C@@H]1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N2O3/c1-24-19(23)16-8-3-2-7-15(16)18(22)20-11-10-13-12-21-17-9-5-4-6-14(13)17/h2-6,9,12,15-16,21H,7-8,10-11H2,1H3,(H,20,22)/t15-,16-/m0/s1
• InChIKey: RVGQHNILLRMSQE-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237447
• PubChem CID: 11872109

CALCULATED PROPERTIES

• Acid pKa: 15.6615505
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4255028
• LogD (pH = 7.4): 2.4255033
• Log P: 2.4255033
• Molar Refractivity: 93.1445 cm^3
• Polarizability: 36.790264 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds