N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-(propan-2-yl)-1H-indole-3-carboxamide

• ChemBase ID: 227877
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: c1(cn(c2c1cccc2)C(C)C)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C25H30N2O3/c1-18(2)27-16-22(21-6-4-5-7-23(21)27)24(28)26-17-25(12-14-30-15-13-25)19-8-10-20(29-3)11-9-19/h4-11,16,18H,12-15,17H2,1-3H3,(H,26,28)
• InChIKey: NVKVFXRYQMZZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-(propan-2-yl)-1H-indole-3-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}indole-3-carboxamide

Database IDs

• PubChem SID: 164283787
• PubChem CID: 71754995

CALCULATED PROPERTIES

• Acid pKa: 15.156946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9193032
• LogD (pH = 7.4): 3.9193037
• Log P: 3.9193037
• Molar Refractivity: 119.4335 cm^3
• Polarizability: 46.953754 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