N-(1-methyl-1H-indol-4-yl)-4-phenyloxane-4-carboxamide

• ChemBase ID: 226166
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: c12ccn(c1cccc2NC(=O)C1(c2ccccc2)CCOCC1)C
• Canonical SMILES: O=C(C1(CCOCC1)c1ccccc1)Nc1cccc2c1ccn2C
• InChI: InChI=1S/C21H22N2O2/c1-23-13-10-17-18(8-5-9-19(17)23)22-20(24)21(11-14-25-15-12-21)16-6-3-2-4-7-16/h2-10,13H,11-12,14-15H2,1H3,(H,22,24)
• InChIKey: LEVDBPONNXKEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-indol-4-yl)-4-phenyloxane-4-carboxamide
• IUPAC Traditional name: N-(1-methylindol-4-yl)-4-phenyloxane-4-carboxamide

Database IDs

• PubChem SID: 164282076
• PubChem CID: 71692135

CALCULATED PROPERTIES

• Acid pKa: 12.816422
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6442182
• LogD (pH = 7.4): 3.6442168
• Log P: 3.6442182
• Molar Refractivity: 100.2509 cm^3
• Polarizability: 39.126785 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds