2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

• ChemBase ID: 185817
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: [nH]1c2c(c3c1ccc(c3)C(=O)N)CCCC2
• Canonical SMILES: NC(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C13H14N2O/c14-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)15-12/h5-7,15H,1-4H2,(H2,14,16)
• InChIKey: JBNWVOPWJLKUPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
• IUPAC Traditional name: 6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

Database IDs

• PubChem SID: 164241727
• PubChem CID: 244183

CALCULATED PROPERTIES

• Acid pKa: 14.537989
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.138996
• LogD (pH = 7.4): 2.138996
• Log P: 2.138996
• Molar Refractivity: 63.7366 cm^3
• Polarizability: 24.855743 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds