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

• ChemBase ID: 404399
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1(cc(c2c1cccc2)CNCCNC(=O)c1cnccc1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCNC(=O)c1cccnc1
• InChI: InChI=1S/C20H23N5O2/c21-19(26)7-11-25-14-16(17-5-1-2-6-18(17)25)13-23-9-10-24-20(27)15-4-3-8-22-12-15/h1-6,8,12,14,23H,7,9-11,13H2,(H2,21,26)(H,24,27)
• InChIKey: ORIHKBYGMJGCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.829282
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.67712
• LogD (pH = 7.4): -1.3023208
• Log P: 0.42045096
• Molar Refractivity: 103.8026 cm^3
• Polarizability: 40.840958 Å^3
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.19
• LOG S: -2.88
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 9