3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3-(4-methoxy-1H-indol-3-yl)propanamide

• ChemBase ID: 227681
• Molecular Formular: C25H24N2O5
• Molecular Mass: 432.46846
• Monoisotopic Mass: 432.16852188
• SMILES: c1(c2c([nH]c1)cccc2OC)C(c1cc2c(OCCO2)cc1)CC(=O)NCc1occc1
• Canonical SMILES: COc1cccc2c1c(c[nH]2)C(c1ccc2c(c1)OCCO2)CC(=O)NCc1ccco1
• InChI: InChI=1S/C25H24N2O5/c1-29-22-6-2-5-20-25(22)19(15-26-20)18(13-24(28)27-14-17-4-3-9-30-17)16-7-8-21-23(12-16)32-11-10-31-21/h2-9,12,15,18,26H,10-11,13-14H2,1H3,(H,27,28)
• InChIKey: HCLGKMXCNVLIQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3-(4-methoxy-1H-indol-3-yl)propanamide
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3-(4-methoxy-1H-indol-3-yl)propanamide

Database IDs

• PubChem SID: 164283591
• PubChem CID: 71754804

CALCULATED PROPERTIES

• Acid pKa: 13.637384
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1320622
• LogD (pH = 7.4): 3.1320622
• Log P: 3.1320622
• Molar Refractivity: 118.8397 cm^3
• Polarizability: 46.97541 Å^3
• Polar Surface Area: 85.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds