4-(1H-indol-3-yl)-N-[2-(methoxymethyl)-1H-1,3-benzodiazol-6-yl]butanamide

• ChemBase ID: 224156
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)CCCc1c[nH]c2c1cccc2)COC
• Canonical SMILES: COCc1nc2c([nH]1)cc(cc2)NC(=O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c1-27-13-20-24-18-10-9-15(11-19(18)25-20)23-21(26)8-4-5-14-12-22-17-7-3-2-6-16(14)17/h2-3,6-7,9-12,22H,4-5,8,13H2,1H3,(H,23,26)(H,24,25)
• InChIKey: NCKHEUNQLPZRHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)-N-[2-(methoxymethyl)-1H-1,3-benzodiazol-6-yl]butanamide
• IUPAC Traditional name: 4-(1H-indol-3-yl)-N-[2-(methoxymethyl)-3H-1,3-benzodiazol-5-yl]butanamide

Database IDs

• PubChem SID: 164280066
• PubChem CID: 51052142

CALCULATED PROPERTIES

• Acid pKa: 10.990737
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.189459
• LogD (pH = 7.4): 3.2672021
• Log P: 3.2683966
• Molar Refractivity: 105.736 cm^3
• Polarizability: 42.414852 Å^3
• Polar Surface Area: 82.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds