N-[2-({[1-(2-carbamoylethyl)-1H-indol-3-yl]methyl}amino)ethyl]-2-chlorobenzamide

• ChemBase ID: 749926
• Molecular Formular: C21H23ClN4O2
• Molecular Mass: 398.88592
• Monoisotopic Mass: 398.15095368
• SMILES: n1(cc(c2c1cccc2)CNCCNC(=O)c1c(Cl)cccc1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4O2/c22-18-7-3-1-6-17(18)21(28)25-11-10-24-13-15-14-26(12-9-20(23)27)19-8-4-2-5-16(15)19/h1-8,14,24H,9-13H2,(H2,23,27)(H,25,28)
• InChIKey: KUBGLULRUVECBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({[1-(2-carbamoylethyl)-1H-indol-3-yl]methyl}amino)ethyl]-2-chlorobenzamide
• IUPAC Traditional name: N-[2-({[1-(2-carbamoylethyl)indol-3-yl]methyl}amino)ethyl]-2-chlorobenzamide
• Synonyms: N-[2-({[1-(3-amino-3-oxopropyl)-1H-indol-3-yl]methyl}amino)ethyl]-2-chlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5940695
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.85030144
• LogD (pH = 7.4): 0.5194614
• Log P: 2.242168
• Molar Refractivity: 110.7643 cm^3
• Polarizability: 43.61469 Å^3
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.03
• LOG S: -3.84
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 9