2-(2,3-dihydro-1,4-benzodioxin-2-ylformamido)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 219832
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CNC(=O)C1COc2c(O1)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N3O4/c25-20(22-10-9-14-11-23-16-6-2-1-5-15(14)16)12-24-21(26)19-13-27-17-7-3-4-8-18(17)28-19/h1-8,11,19,23H,9-10,12-13H2,(H,22,25)(H,24,26)
• InChIKey: IPENGDOHZYENQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-2-ylformamido)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-2-ylformamido)-N-[2-(1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164275742
• PubChem CID: 17571717

CALCULATED PROPERTIES

• Acid pKa: 12.175265
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5996643
• LogD (pH = 7.4): 1.5996578
• Log P: 1.5996644
• Molar Refractivity: 102.8218 cm^3
• Polarizability: 41.053337 Å^3
• Polar Surface Area: 92.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds