1-methyl-N-[3-(propan-2-yloxy)propyl]-1H-indole-6-carboxamide

• ChemBase ID: 223465
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: c12n(ccc2ccc(c1)C(=O)NCCCOC(C)C)C
• Canonical SMILES: CC(OCCCNC(=O)c1ccc2c(c1)n(C)cc2)C
• InChI: InChI=1S/C16H22N2O2/c1-12(2)20-10-4-8-17-16(19)14-6-5-13-7-9-18(3)15(13)11-14/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,17,19)
• InChIKey: QEBMHHNSAALRTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[3-(propan-2-yloxy)propyl]-1H-indole-6-carboxamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-1-methylindole-6-carboxamide

Database IDs

• PubChem SID: 164279375
• PubChem CID: 49652248

CALCULATED PROPERTIES

• Acid pKa: 14.987348
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.156367
• LogD (pH = 7.4): 2.1563675
• Log P: 2.1563675
• Molar Refractivity: 81.0926 cm^3
• Polarizability: 31.87762 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds