1-methyl-N-[3-(propan-2-yloxy)propyl]-1H-indole-4-carboxamide

• ChemBase ID: 223173
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: c12ccn(c1cccc2C(=O)NCCCOC(C)C)C
• Canonical SMILES: CC(OCCCNC(=O)c1cccc2c1ccn2C)C
• InChI: InChI=1S/C16H22N2O2/c1-12(2)20-11-5-9-17-16(19)14-6-4-7-15-13(14)8-10-18(15)3/h4,6-8,10,12H,5,9,11H2,1-3H3,(H,17,19)
• InChIKey: PWYMCYZPTUFQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[3-(propan-2-yloxy)propyl]-1H-indole-4-carboxamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-1-methylindole-4-carboxamide

Database IDs

• PubChem SID: 164279083
• PubChem CID: 49652033

CALCULATED PROPERTIES

• Acid pKa: 15.33245
• 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: 31.87994 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