3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 181317
• Molecular Formular: C28H38N2O3
• Molecular Mass: 450.61292
• Monoisotopic Mass: 450.28824309
• SMILES: c1(c(C(C)(C)C)cc(cc1C(C)(C)C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)O
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)c[nH]2
• InChI: InChI=1S/C28H38N2O3/c1-27(2,3)22-14-18(15-23(26(22)32)28(4,5)6)8-11-25(31)29-13-12-19-17-30-24-10-9-20(33-7)16-21(19)24/h9-10,14-17,30,32H,8,11-13H2,1-7H3,(H,29,31)
• InChIKey: PCOQVDVPUVQRPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164237227
• PubChem CID: 1426625

CALCULATED PROPERTIES

• Acid pKa: 10.75403
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 6.213066
• LogD (pH = 7.4): 6.2128773
• Log P: 6.2130685
• Molar Refractivity: 134.9155 cm^3
• Polarizability: 53.270206 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds