N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-methoxy-N-methyl-1H-indole-2-carboxamide

• ChemBase ID: 379078
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H29N3O2/c1-27(25(29)24-15-19-14-22(30-2)9-10-23(19)26-24)20-8-5-11-28(16-20)21-12-17-6-3-4-7-18(17)13-21/h3-4,6-7,9-10,14-15,20-21,26H,5,8,11-13,16H2,1-2H3
• InChIKey: CNSWBOOMQXSKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-methoxy-N-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-methoxy-N-methyl-1H-indole-2-carboxamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-5-methoxy-N-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.655775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64885825
• LogD (pH = 7.4): 2.32792
• Log P: 3.729329
• Molar Refractivity: 119.9347 cm^3
• Polarizability: 46.996445 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.0
• LOG S: -5.18
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3