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

• ChemBase ID: 683910
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: n1(cc(c2c1cccc2)CNCCCN1c2c(CC1)cccc2)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCCN1CCc2c1cccc2
• InChI: InChI=1S/C23H28N4O/c24-23(28)11-15-27-17-19(20-7-2-4-9-22(20)27)16-25-12-5-13-26-14-10-18-6-1-3-8-21(18)26/h1-4,6-9,17,25H,5,10-16H2,(H2,24,28)
• InChIKey: SEDFSWDIIVNTLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[3-(2,3-dihydro-1H-indol-1-yl)propyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[3-(2,3-dihydroindol-1-yl)propyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[3-(2,3-dihydro-1H-indol-1-yl)propyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.568985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.43729532
• LogD (pH = 7.4): 0.44502103
• Log P: 2.7716992
• Molar Refractivity: 114.588 cm^3
• Polarizability: 44.814373 Å^3
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.69
• LOG S: -5.09
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 9