5-methoxy-octahydro-1H-indole

• ChemBase ID: 243489
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: N1C2C(CC(CC2)OC)CC1
• Canonical SMILES: COC1CCC2C(C1)CCN2
• InChI: InChI=1S/C9H17NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h7-10H,2-6H2,1H3
• InChIKey: CYCROQRAXNPOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-octahydro-1H-indole
• IUPAC Traditional name: 5-methoxy-octahydro-1H-indole
• Synonyms: 5-methoxy-octahydro-1H-indole

Database IDs

• MDL Number: MFCD20673614
• PubChem SID: 164299399
• PubChem CID: 557578

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.487158
• LogD (pH = 7.4): -2.4408603
• Log P: 0.75424
• Molar Refractivity: 44.8683 cm^3
• Polarizability: 18.067194 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.437

Product Information

• Purity: 95%