1'-(3,5,7-trimethyl-1H-indole-2-carbonyl)spiro[indene-1,4'-piperidine]

• ChemBase ID: 687171
• Molecular Formular: C25H26N2O
• Molecular Mass: 370.48674
• Monoisotopic Mass: 370.20451346
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C25H26N2O/c1-16-14-17(2)22-20(15-16)18(3)23(26-22)24(28)27-12-10-25(11-13-27)9-8-19-6-4-5-7-21(19)25/h4-9,14-15,26H,10-13H2,1-3H3
• InChIKey: RVRKHAYTRLIUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(3,5,7-trimethyl-1H-indole-2-carbonyl)spiro[indene-1,4'-piperidine]
• IUPAC Traditional name: 1'-(3,5,7-trimethyl-1H-indole-2-carbonyl)spiro[indene-1,4'-piperidine]
• Synonyms: 1'-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]spiro[indene-1,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.057068
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.1719756
• LogD (pH = 7.4): 5.1719756
• Log P: 5.1719756
• Molar Refractivity: 116.6337 cm^3
• Polarizability: 44.594234 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.3
• LOG S: -5.57
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1