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

• ChemBase ID: 227938
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: n1(c2c(cc1)c(C(=O)NCC1(c3ccc(cc3)OC)CCOCC1)ccc2)C(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1cccc2c1ccn2C(C)C
• InChI: InChI=1S/C25H30N2O3/c1-18(2)27-14-11-21-22(5-4-6-23(21)27)24(28)26-17-25(12-15-30-16-13-25)19-7-9-20(29-3)10-8-19/h4-11,14,18H,12-13,15-17H2,1-3H3,(H,26,28)
• InChIKey: RRDLEJDHTVRHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283848
• PubChem CID: 71755059

CALCULATED PROPERTIES

• Acid pKa: 15.318568
• 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: 46.951206 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