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

• ChemBase ID: 224113
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)Cc1c[nH]c2c1cccc2)COC
• Canonical SMILES: COCc1nc2c([nH]1)cc(cc2)NC(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N4O2/c1-25-11-18-22-16-7-6-13(9-17(16)23-18)21-19(24)8-12-10-20-15-5-3-2-4-14(12)15/h2-7,9-10,20H,8,11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: PHHDJZRQCYUWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280023
• PubChem CID: 51052102

CALCULATED PROPERTIES

• Acid pKa: 10.988269
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3005235
• LogD (pH = 7.4): 2.3780673
• Log P: 2.3792593
• Molar Refractivity: 96.534 cm^3
• Polarizability: 38.721752 Å^3
• Polar Surface Area: 82.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds