7-chloro-1-methyl-N-[2-(morpholin-4-yl)butyl]-1H-indole-2-carboxamide

• ChemBase ID: 573693
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: n1(c(cc2c1c(Cl)ccc2)C(=O)NCC(N1CCOCC1)CC)C
• Canonical SMILES: CCC(N1CCOCC1)CNC(=O)c1cc2c(n1C)c(Cl)ccc2
• InChI: InChI=1S/C18H24ClN3O2/c1-3-14(22-7-9-24-10-8-22)12-20-18(23)16-11-13-5-4-6-15(19)17(13)21(16)2/h4-6,11,14H,3,7-10,12H2,1-2H3,(H,20,23)
• InChIKey: WMGJGAYUJUPTKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1-methyl-N-[2-(morpholin-4-yl)butyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 7-chloro-1-methyl-N-[2-(morpholin-4-yl)butyl]indole-2-carboxamide
• Synonyms: 7-chloro-1-methyl-N-(2-morpholin-4-ylbutyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.900836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5156704
• LogD (pH = 7.4): 2.5714438
• Log P: 2.6332874
• Molar Refractivity: 96.735 cm^3
• Polarizability: 38.234806 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -3.03
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5