4-(1,2-dimethyl-1H-indole-3-carbonyl)-7,8-dimethoxy-2,2,3-trimethyl-2,3-dihydro-1H-3-benzazepine

• ChemBase ID: 224293
• Molecular Formular: C26H30N2O3
• Molecular Mass: 418.528
• Monoisotopic Mass: 418.22564283
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)C1=Cc2c(CC(N1C)(C)C)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2C=C(C(=O)c3c(C)n(c4c3cccc4)C)N(C(Cc2cc1OC)(C)C)C
• InChI: InChI=1S/C26H30N2O3/c1-16-24(19-10-8-9-11-20(19)27(16)4)25(29)21-12-17-13-22(30-6)23(31-7)14-18(17)15-26(2,3)28(21)5/h8-14H,15H2,1-7H3
• InChIKey: PGMWBXJRIWJMLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2-dimethyl-1H-indole-3-carbonyl)-7,8-dimethoxy-2,2,3-trimethyl-2,3-dihydro-1H-3-benzazepine
• IUPAC Traditional name: 4-(1,2-dimethylindole-3-carbonyl)-7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepine

Database IDs

• PubChem SID: 164280203
• PubChem CID: 51052269

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.414376
• LogD (pH = 7.4): 4.492716
• Log P: 4.493812
• Molar Refractivity: 126.9971 cm^3
• Polarizability: 48.660065 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds