(1S)-2-(5-chloro-1H-indole-2-carbonyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 212766
• Molecular Formular: C21H21ClN2O3
• Molecular Mass: 384.85604
• Monoisotopic Mass: 384.12407022
• SMILES: N1(C(=O)c2[nH]c3c(c2)cc(cc3)Cl)[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)c1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C21H21ClN2O3/c1-12-16-11-20(27-3)19(26-2)10-13(16)6-7-24(12)21(25)18-9-14-8-15(22)4-5-17(14)23-18/h4-5,8-12,23H,6-7H2,1-3H3/t12-/m0/s1
• InChIKey: BQQZPSHBTWGYGJ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-(5-chloro-1H-indole-2-carbonyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: (1S)-2-(5-chloro-1H-indole-2-carbonyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164268676
• PubChem CID: 7095117

CALCULATED PROPERTIES

• Acid pKa: 12.20197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.75964
• LogD (pH = 7.4): 3.7596343
• Log P: 3.7596402
• Molar Refractivity: 105.966 cm^3
• Polarizability: 41.493305 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds