6,7-dimethoxy-2-[1-(propan-2-yl)-1H-indole-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 228235
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: n1(c2c(c(C(=O)N3Cc4c(cc(c(c4)OC)OC)CC3)ccc2)cc1)C(C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cccc2c1ccn2C(C)C
• InChI: InChI=1S/C23H26N2O3/c1-15(2)25-11-9-18-19(6-5-7-20(18)25)23(26)24-10-8-16-12-21(27-3)22(28-4)13-17(16)14-24/h5-7,9,11-13,15H,8,10,14H2,1-4H3
• InChIKey: LFTWOLSRNHFBRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-[1-(propan-2-yl)-1H-indole-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(1-isopropylindole-4-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164284145
• PubChem CID: 71755350

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8160782
• LogD (pH = 7.4): 3.8160784
• Log P: 3.8160784
• Molar Refractivity: 110.929 cm^3
• Polarizability: 43.242226 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds