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

• ChemBase ID: 321824
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: n1(cc(c2c1cccc2)CNCC1N(CCC1)CC)CCC(=O)N
• Canonical SMILES: CCN1CCCC1CNCc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C19H28N4O/c1-2-22-10-5-6-16(22)13-21-12-15-14-23(11-9-19(20)24)18-8-4-3-7-17(15)18/h3-4,7-8,14,16,21H,2,5-6,9-13H2,1H3,(H2,20,24)
• InChIKey: PHERHRYNCCPLHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.568985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3181274
• LogD (pH = 7.4): -1.0044074
• Log P: 1.6031032
• Molar Refractivity: 97.8743 cm^3
• Polarizability: 39.35666 Å^3
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.41
• LOG S: -3.65
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 8