3-(6-methyl-1-oxo-2,3,4,9-tetrahydro-1H-carbazol-9-yl)propanoic acid

• ChemBase ID: 14657
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c12c(c3c(n1CCC(=O)O)ccc(c3)C)CCCC2=O
• Canonical SMILES: OC(=O)CCn1c2ccc(cc2c2c1C(=O)CCC2)C
• InChI: InChI=1S/C16H17NO3/c1-10-5-6-13-12(9-10)11-3-2-4-14(18)16(11)17(13)8-7-15(19)20/h5-6,9H,2-4,7-8H2,1H3,(H,19,20)
• InChIKey: SWIWTDIKKNWYEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-1-oxo-2,3,4,9-tetrahydro-1H-carbazol-9-yl)propanoic acid
• IUPAC Traditional name: 3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propanoic acid
• Synonyms: 3-(6-Methyl-1-oxo-1,2,3,4-tetrahydro-carbazol-9-yl)-propionic acid

Database IDs

• MDL Number: MFCD03624170
• PubChem SID: 160977964
• PubChem CID: 752351

CALCULATED PROPERTIES

• Molar Refractivity: 76.0126 cm^3
• Polarizability: 30.020391 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.5003724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7122073
• LogD (pH = 7.4): -0.05669893
• Log P: 2.7519813

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false