3-(4-chloro-1H-indol-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}propanamide

• ChemBase ID: 226177
• Molecular Formular: C24H27ClN2O3
• Molecular Mass: 426.93578
• Monoisotopic Mass: 426.17102041
• SMILES: c12ccn(c1cccc2Cl)CCC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)CCn1ccc2c1cccc2Cl
• InChI: InChI=1S/C24H27ClN2O3/c1-29-19-7-5-18(6-8-19)24(11-15-30-16-12-24)17-26-23(28)10-14-27-13-9-20-21(25)3-2-4-22(20)27/h2-9,13H,10-12,14-17H2,1H3,(H,26,28)
• InChIKey: GJPMQAUHGVJRNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-indol-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}propanamide
• IUPAC Traditional name: 3-(4-chloroindol-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}propanamide

Database IDs

• PubChem SID: 164282087
• PubChem CID: 71692144

CALCULATED PROPERTIES

• Acid pKa: 15.153788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8073783
• LogD (pH = 7.4): 3.8073785
• Log P: 3.8073785
• Molar Refractivity: 118.5987 cm^3
• Polarizability: 47.25872 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds