N-[2-(1H-indol-3-ylformamido)ethyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 220853
• Molecular Formular: C19H17N3O4
• Molecular Mass: 351.35598
• Monoisotopic Mass: 351.12190604
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCCNC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCCNC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H17N3O4/c23-18(12-5-6-16-17(9-12)26-11-25-16)20-7-8-21-19(24)14-10-22-15-4-2-1-3-13(14)15/h1-6,9-10,22H,7-8,11H2,(H,20,23)(H,21,24)
• InChIKey: XBXUMTREPCJOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-ylformamido)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-ylformamido)ethyl]-2H-1,3-benzodioxole-5-carboxamide

Database IDs

• PubChem SID: 164276763
• PubChem CID: 42506925

CALCULATED PROPERTIES

• Acid pKa: 12.413983
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6455946
• LogD (pH = 7.4): 1.6455908
• Log P: 1.6455948
• Molar Refractivity: 94.9506 cm^3
• Polarizability: 36.947544 Å^3
• Polar Surface Area: 92.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds