7,8-dimethoxy-3-methyl-4-(1,2,6-trimethyl-1H-indole-3-carbonyl)-2,3-dihydro-1H-3-benzazepine

• ChemBase ID: 224571
• Molecular Formular: C25H28N2O3
• Molecular Mass: 404.50142
• Monoisotopic Mass: 404.20999277
• SMILES: c1(c(n(c2c1ccc(c2)C)C)C)C(=O)C1=Cc2c(cc(c(c2)OC)OC)CCN1C
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1c(C)n(c2c1ccc(c2)C)C
• InChI: InChI=1S/C25H28N2O3/c1-15-7-8-19-20(11-15)27(4)16(2)24(19)25(28)21-12-18-14-23(30-6)22(29-5)13-17(18)9-10-26(21)3/h7-8,11-14H,9-10H2,1-6H3
• InChIKey: REVXYHIYNHXLCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-3-methyl-4-(1,2,6-trimethyl-1H-indole-3-carbonyl)-2,3-dihydro-1H-3-benzazepine
• IUPAC Traditional name: 7,8-dimethoxy-3-methyl-2-(1,2,6-trimethylindole-3-carbonyl)-4,5-dihydro-3-benzazepine

Database IDs

• PubChem SID: 164280481
• PubChem CID: 52905102

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2821136
• LogD (pH = 7.4): 4.309718
• Log P: 4.310082
• Molar Refractivity: 122.9813 cm^3
• Polarizability: 46.734337 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