1-methyl-5-(oxan-2-ylmethyl)-1H-indole

• ChemBase ID: 342057
• Molecular Formular: C15H19NO
• Molecular Mass: 229.31746
• Monoisotopic Mass: 229.14666423
• SMILES: n1(c2c(cc1)cc(cc2)CC1OCCCC1)C
• Canonical SMILES: Cn1ccc2c1ccc(c2)CC1CCCCO1
• InChI: InChI=1S/C15H19NO/c1-16-8-7-13-10-12(5-6-15(13)16)11-14-4-2-3-9-17-14/h5-8,10,14H,2-4,9,11H2,1H3
• InChIKey: HIRLHFITTIFFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(oxan-2-ylmethyl)-1H-indole
• IUPAC Traditional name: 1-methyl-5-(oxan-2-ylmethyl)indole
• Synonyms: 1-methyl-5-(tetrahydro-2H-pyran-2-ylmethyl)-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.370255
• LogD (pH = 7.4): 3.370255
• Log P: 3.370255
• Molar Refractivity: 70.1755 cm^3
• Polarizability: 28.28422 Å^3
• Polar Surface Area: 14.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.25
• LOG S: -3.65
• Polar Surface Area: 14.16 Å^2
• Rotatable Bonds: 2