N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-6-chloro-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 642079
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cc2c(n1C)cc(cc2)Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-22-15-10-14(19)5-4-12(15)9-16(22)18(25)21-6-8-23-7-2-3-13(11-23)17(20)24/h4-5,9-10,13H,2-3,6-8,11H2,1H3,(H2,20,24)(H,21,25)
• InChIKey: TWRKDSOMQGEXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-6-chloro-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-6-chloro-1-methylindole-2-carboxamide
• Synonyms: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-6-chloro-1-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.646112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3146982
• LogD (pH = 7.4): 0.45938727
• Log P: 1.334766
• Molar Refractivity: 98.7678 cm^3
• Polarizability: 38.738987 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.36
• LOG S: -2.15
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 5