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

• ChemBase ID: 227862
• Molecular Formular: C23H25ClN2O4
• Molecular Mass: 428.9086
• Monoisotopic Mass: 428.15028497
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)CCOC)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COCCn1c(cc2c1ccc(c2)Cl)C(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H25ClN2O4/c1-28-9-8-26-19-5-4-18(24)10-16(19)11-20(26)23(27)25-7-6-15-12-21(29-2)22(30-3)13-17(15)14-25/h4-5,10-13H,6-9,14H2,1-3H3
• InChIKey: WLIAKIOTDWHMRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283772
• PubChem CID: 71754980

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5197654
• LogD (pH = 7.4): 3.5197656
• Log P: 3.5197656
• Molar Refractivity: 117.4874 cm^3
• Polarizability: 45.79258 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