N-(2H-1,3-benzodioxol-5-yl)-4-(1H-indol-3-yl)butanamide

• ChemBase ID: 218961
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N2O3/c22-19(21-14-8-9-17-18(10-14)24-12-23-17)7-3-4-13-11-20-16-6-2-1-5-15(13)16/h1-2,5-6,8-11,20H,3-4,7,12H2,(H,21,22)
• InChIKey: CTOYONZUZJXGJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-4-(1H-indol-3-yl)butanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-4-(1H-indol-3-yl)butanamide

Database IDs

• PubChem SID: 164274871
• PubChem CID: 16408896

CALCULATED PROPERTIES

• Acid pKa: 14.218314
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6564288
• LogD (pH = 7.4): 3.6564288
• Log P: 3.6564288
• Molar Refractivity: 91.6983 cm^3
• Polarizability: 36.152245 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds