6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase ID: 14831
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c12c3c([nH]c1ccc(c2)OC)C(=O)CCC3
• Canonical SMILES: COc1ccc2c(c1)c1CCCC(=O)c1[nH]2
• InChI: InChI=1S/C13H13NO2/c1-16-8-5-6-11-10(7-8)9-3-2-4-12(15)13(9)14-11/h5-7,14H,2-4H2,1H3
• InChIKey: JEPVUVSCDRJVCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC Traditional name: 6-methoxy-2,3,4,9-tetrahydrocarbazol-1-one
• Synonyms: 6-Methoxy-2,3,4,9-tetrahydro-carbazol-1-one; 6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-one

Database IDs

• MDL Number: MFCD00459564
• PubChem SID: 160978138
• PubChem CID: 2856811

CALCULATED PROPERTIES

• Acid pKa: 12.684482
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1422164
• LogD (pH = 7.4): 2.1422145
• Log P: 2.1422164
• Molar Refractivity: 61.7539 cm^3
• Polarizability: 24.753645 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds