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

• ChemBase ID: 227649
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: N1(C(=O)c2cc3n(ccc3cc2)CCOC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COCCn1ccc2c1cc(cc2)C(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H26N2O4/c1-27-11-10-24-8-6-16-4-5-18(12-20(16)24)23(26)25-9-7-17-13-21(28-2)22(29-3)14-19(17)15-25/h4-6,8,12-14H,7,9-11,15H2,1-3H3
• InChIKey: VRJUVXHGWUZKNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283559
• PubChem CID: 71754774

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9957197
• LogD (pH = 7.4): 2.99572
• Log P: 2.99572
• Molar Refractivity: 112.8051 cm^3
• Polarizability: 43.920834 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds