3-[6-(benzyloxy)-1H-indol-1-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 223933
• Molecular Formular: C28H27N3O2
• Molecular Mass: 437.53288
• Monoisotopic Mass: 437.21032712
• SMILES: n1(c2c(cc1)ccc(c2)OCc1ccccc1)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCn1ccc2c1cc(OCc1ccccc1)cc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H27N3O2/c32-28(29-15-12-23-19-30-26-9-5-4-8-25(23)26)14-17-31-16-13-22-10-11-24(18-27(22)31)33-20-21-6-2-1-3-7-21/h1-11,13,16,18-19,30H,12,14-15,17,20H2,(H,29,32)
• InChIKey: XROHBBAJVCWPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(benzyloxy)-1H-indol-1-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[6-(benzyloxy)indol-1-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164279843
• PubChem CID: 49652601

CALCULATED PROPERTIES

• Acid pKa: 15.678089
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.1061115
• LogD (pH = 7.4): 5.1061115
• Log P: 5.1061115
• Molar Refractivity: 131.074 cm^3
• Polarizability: 52.967133 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds