N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-(propan-2-yl)-1H-indole-6-carboxamide

• ChemBase ID: 227498
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: n1(c2cc(C(=O)NCC3(c4ccc(cc4)OC)CCOCC3)ccc2cc1)C(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1ccc2c(c1)n(cc2)C(C)C
• InChI: InChI=1S/C25H30N2O3/c1-18(2)27-13-10-19-4-5-20(16-23(19)27)24(28)26-17-25(11-14-30-15-12-25)21-6-8-22(29-3)9-7-21/h4-10,13,16,18H,11-12,14-15,17H2,1-3H3,(H,26,28)
• InChIKey: LGXYYXQYGGWFCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-(propan-2-yl)-1H-indole-6-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}indole-6-carboxamide

Database IDs

• PubChem SID: 164283408
• PubChem CID: 71754629

CALCULATED PROPERTIES

• Acid pKa: 14.972994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.919303
• LogD (pH = 7.4): 3.9193037
• Log P: 3.9193037
• Molar Refractivity: 119.4335 cm^3
• Polarizability: 46.948887 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds