3a,8a-dimethyl-2H,3H,3aH,8H,8aH-furo[2,3-b]indole

• ChemBase ID: 14745
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: C12(c3c(NC1(OCC2)C)cccc3)C
• Canonical SMILES: CC12CCOC2(C)Nc2c1cccc2
• InChI: InChI=1S/C12H15NO/c1-11-7-8-14-12(11,2)13-10-6-4-3-5-9(10)11/h3-6,13H,7-8H2,1-2H3
• InChIKey: VMUKXPKOVINFFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3a,8a-dimethyl-2H,3H,3aH,8H,8aH-furo[2,3-b]indole
• IUPAC Traditional name: 3a,8a-dimethyl-2H,3H,8H-furo[2,3-b]indole
• Synonyms: 3a,8a-Dimethyl-3,3a,8,8a-tetrahydro-2H-furo-[2,3-b]indole

Database IDs

• MDL Number: MFCD05237183
• PubChem SID: 160978052
• PubChem CID: 3155064

CALCULATED PROPERTIES

• Acid pKa: 12.728708
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2823186
• LogD (pH = 7.4): 2.2823167
• Log P: 2.2823186
• Molar Refractivity: 57.5024 cm^3
• Polarizability: 21.670773 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false