3-[3-({[1-(1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 539353
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1c([nH]c2c1cccc2)C(NCc1cn(c2c1cccc2)CCC(=O)N)C
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H23N5O/c1-14(21-24-17-7-3-4-8-18(17)25-21)23-12-15-13-26(11-10-20(22)27)19-9-5-2-6-16(15)19/h2-9,13-14,23H,10-12H2,1H3,(H2,22,27)(H,24,25)
• InChIKey: HKIYTRJXPNOXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[1-(1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[1-(1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[1-(1H-benzimidazol-2-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.412414
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.036177687
• LogD (pH = 7.4): 1.7633542
• Log P: 2.4147482
• Molar Refractivity: 105.2394 cm^3
• Polarizability: 43.293484 Å^3
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.76
• LOG S: -4.45
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 7