N-(1H-indol-4-yl)-4-(4-methoxyphenyl)oxane-4-carboxamide

• ChemBase ID: 227683
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: C(=O)(Nc1c2c([nH]cc2)ccc1)C1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H22N2O3/c1-25-16-7-5-15(6-8-16)21(10-13-26-14-11-21)20(24)23-19-4-2-3-18-17(19)9-12-22-18/h2-9,12,22H,10-11,13-14H2,1H3,(H,23,24)
• InChIKey: JWNCARKFFVXECF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-4-yl)-4-(4-methoxyphenyl)oxane-4-carboxamide
• IUPAC Traditional name: N-(1H-indol-4-yl)-4-(4-methoxyphenyl)oxane-4-carboxamide

Database IDs

• PubChem SID: 164283593
• PubChem CID: 71754806

CALCULATED PROPERTIES

• Acid pKa: 12.819747
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.262871
• LogD (pH = 7.4): 3.2628694
• Log P: 3.262871
• Molar Refractivity: 101.8174 cm^3
• Polarizability: 39.859833 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds