4-phenyl-N-[1-(propan-2-yl)-1H-indol-4-yl]oxane-4-carboxamide

• ChemBase ID: 227415
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: n1(c2c(cc1)c(NC(=O)C1(c3ccccc3)CCOCC1)ccc2)C(C)C
• Canonical SMILES: O=C(C1(CCOCC1)c1ccccc1)Nc1cccc2c1ccn2C(C)C
• InChI: InChI=1S/C23H26N2O2/c1-17(2)25-14-11-19-20(9-6-10-21(19)25)24-22(26)23(12-15-27-16-13-23)18-7-4-3-5-8-18/h3-11,14,17H,12-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: BFSAXRMQMDWWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-[1-(propan-2-yl)-1H-indol-4-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-(1-isopropylindol-4-yl)-4-phenyloxane-4-carboxamide

Database IDs

• PubChem SID: 164283325
• PubChem CID: 71754543

CALCULATED PROPERTIES

• Acid pKa: 12.815809
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.417601
• LogD (pH = 7.4): 4.4175997
• Log P: 4.417601
• Molar Refractivity: 109.4183 cm^3
• Polarizability: 42.818558 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds