9-[2-(dibenzylamino)ethyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase ID: 54818
• Molecular Formular: C29H30N2O
• Molecular Mass: 422.5613
• Monoisotopic Mass: 422.23581359
• SMILES: O=C1c2n(c3c(c2CCC1)cc(cc3)C)CCN(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c1CCCC(=O)c1n2CCN(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C29H30N2O/c1-22-15-16-27-26(19-22)25-13-8-14-28(32)29(25)31(27)18-17-30(20-23-9-4-2-5-10-23)21-24-11-6-3-7-12-24/h2-7,9-12,15-16,19H,8,13-14,17-18,20-21H2,1H3
• InChIKey: OHGLORUDWRVTKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(dibenzylamino)ethyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC Traditional name: 9-[2-(dibenzylamino)ethyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one
• Synonyms: 9-[2-(Dibenzylamino)ethyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

Database IDs

• MDL Number: MFCD00337861
• PubChem SID: 162059581
• PubChem CID: 1546832

CALCULATED PROPERTIES

• Acid pKa: 17.08445
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9573538
• LogD (pH = 7.4): 5.728622
• Log P: 6.504576
• Molar Refractivity: 132.4729 cm^3
• Polarizability: 52.132008 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false