6,7-dimethoxy-2-[1-(propan-2-yl)-1H-indole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 228167
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: n1(c2c(cc1)cc(C(=O)N1Cc3c(cc(c(c3)OC)OC)CC1)cc2)C(C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1ccc2c(c1)ccn2C(C)C
• InChI: InChI=1S/C23H26N2O3/c1-15(2)25-10-8-17-11-18(5-6-20(17)25)23(26)24-9-7-16-12-21(27-3)22(28-4)13-19(16)14-24/h5-6,8,10-13,15H,7,9,14H2,1-4H3
• InChIKey: XAYHLOZXDIAIRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-[1-(propan-2-yl)-1H-indole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(1-isopropylindole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164284077
• PubChem CID: 71755283

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: 43.23741 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