4-(4-methoxyphenyl)-N-[2-(4-methyl-1H-indol-1-yl)ethyl]oxane-4-carboxamide

• ChemBase ID: 226180
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: n1(c2c(cc1)c(ccc2)C)CCNC(=O)C1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NCCn1ccc2c1cccc2C
• InChI: InChI=1S/C24H28N2O3/c1-18-4-3-5-22-21(18)10-14-26(22)15-13-25-23(27)24(11-16-29-17-12-24)19-6-8-20(28-2)9-7-19/h3-10,14H,11-13,15-17H2,1-2H3,(H,25,27)
• InChIKey: NTNVQPJPKXZJIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-N-[2-(4-methyl-1H-indol-1-yl)ethyl]oxane-4-carboxamide
• IUPAC Traditional name: 4-(4-methoxyphenyl)-N-[2-(4-methylindol-1-yl)ethyl]oxane-4-carboxamide

Database IDs

• PubChem SID: 164282090
• PubChem CID: 71692147

CALCULATED PROPERTIES

• Acid pKa: 15.633277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7841208
• LogD (pH = 7.4): 3.7841208
• Log P: 3.7841208
• Molar Refractivity: 114.2859 cm^3
• Polarizability: 45.323948 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds