3-(1H-indol-3-yl)-N-[2-(methoxymethyl)-1H-1,3-benzodiazol-6-yl]propanamide

• ChemBase ID: 224231
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)CCc1c[nH]c2c1cccc2)COC
• Canonical SMILES: COCc1nc2c([nH]1)cc(cc2)NC(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H20N4O2/c1-26-12-19-23-17-8-7-14(10-18(17)24-19)22-20(25)9-6-13-11-21-16-5-3-2-4-15(13)16/h2-5,7-8,10-11,21H,6,9,12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: FLFPQVPBNLAAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-N-[2-(methoxymethyl)-1H-1,3-benzodiazol-6-yl]propanamide
• IUPAC Traditional name: 3-(1H-indol-3-yl)-N-[2-(methoxymethyl)-3H-1,3-benzodiazol-5-yl]propanamide

Database IDs

• PubChem SID: 164280141
• PubChem CID: 51052216

CALCULATED PROPERTIES

• Acid pKa: 10.990592
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7449021
• LogD (pH = 7.4): 2.8226337
• Log P: 2.823828
• Molar Refractivity: 101.135 cm^3
• Polarizability: 40.56868 Å^3
• Polar Surface Area: 82.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds