3-[3-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)-1H-indol-1-yl]propanamide

• ChemBase ID: 563865
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(c2c(c(nc3c2CCCC3)N)C#N)cn(c2c1cccc2)CCC(=O)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(c3c1cccc3)CCC(=O)N)CCCC2
• InChI: InChI=1S/C21H21N5O/c22-11-15-20(14-6-1-3-7-17(14)25-21(15)24)16-12-26(10-9-19(23)27)18-8-4-2-5-13(16)18/h2,4-5,8,12H,1,3,6-7,9-10H2,(H2,23,27)(H2,24,25)
• InChIKey: VMXYCMODSNLQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)indol-1-yl]propanamide
• Synonyms: 3-[3-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.232573
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.566371
• LogD (pH = 7.4): 2.5808997
• Log P: 2.581088
• Molar Refractivity: 105.4206 cm^3
• Polarizability: 41.807163 Å^3
• Polar Surface Area: 110.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.54
• LOG S: -5.11
• Polar Surface Area: 110.72 Å^2
• Rotatable Bonds: 4