4-(1-methanesulfonyl-2,3-dihydro-1H-indole-5-carbonyl)-7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine

• ChemBase ID: 226522
• Molecular Formular: C23H26N2O5S
• Molecular Mass: 442.52794
• Monoisotopic Mass: 442.15624294
• SMILES: S(=O)(=O)(N1c2c(cc(C(=O)C3=Cc4c(cc(c(c4)OC)OC)CCN3C)cc2)CC1)C
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1ccc2c(c1)CCN2S(=O)(=O)C
• InChI: InChI=1S/C23H26N2O5S/c1-24-9-7-15-13-21(29-2)22(30-3)14-18(15)12-20(24)23(26)17-5-6-19-16(11-17)8-10-25(19)31(4,27)28/h5-6,11-14H,7-10H2,1-4H3
• InChIKey: JCUFZDFXUAGSNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methanesulfonyl-2,3-dihydro-1H-indole-5-carbonyl)-7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine
• IUPAC Traditional name: 2-(1-methanesulfonyl-2,3-dihydroindole-5-carbonyl)-7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine

Database IDs

• PubChem SID: 164282432
• PubChem CID: 71753687

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.899268
• LogD (pH = 7.4): 1.9112104
• Log P: 1.9113648
• Molar Refractivity: 121.6967 cm^3
• Polarizability: 46.33046 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds