N-[2-(1H-imidazol-4-yl)ethyl]-3-[1-(2-methoxyethyl)-1H-indol-3-yl]propanamide

• ChemBase ID: 226942
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: n1(cc(c2c1cccc2)CCC(=O)NCCc1nc[nH]c1)CCOC
• Canonical SMILES: COCCn1cc(c2c1cccc2)CCC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H24N4O2/c1-25-11-10-23-13-15(17-4-2-3-5-18(17)23)6-7-19(24)21-9-8-16-12-20-14-22-16/h2-5,12-14H,6-11H2,1H3,(H,20,22)(H,21,24)
• InChIKey: CEAGEMZYAOYPBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-3-[1-(2-methoxyethyl)-1H-indol-3-yl]propanamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-3-[1-(2-methoxyethyl)indol-3-yl]propanamide

Database IDs

• PubChem SID: 164282852
• PubChem CID: 71754087

CALCULATED PROPERTIES

• Acid pKa: 13.10084
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8831463
• LogD (pH = 7.4): 1.6202196
• Log P: 1.6722465
• Molar Refractivity: 97.4568 cm^3
• Polarizability: 38.490097 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds