2-[(2-methoxyethyl)amino]-4-(4-oxo-2,3,4,9-tetrahydro-1H-carbazol-9-yl)benzamide

• ChemBase ID: 6167
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: O=C(N)c1ccc(cc1NCCOC)n1c2ccccc2c2c1CCCC2=O
• Canonical SMILES: COCCNc1cc(ccc1C(=O)N)n1c2ccccc2c2c1CCCC2=O
• InChI: InChI=1S/C22H23N3O3/c1-28-12-11-24-17-13-14(9-10-15(17)22(23)27)25-18-6-3-2-5-16(18)21-19(25)7-4-8-20(21)26/h2-3,5-6,9-10,13,24H,4,7-8,11-12H2,1H3,(H2,23,27)
• InChIKey: XQKFKSJUBJPOLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxyethyl)amino]-4-(4-oxo-2,3,4,9-tetrahydro-1H-carbazol-9-yl)benzamide
• IUPAC Traditional name: 2-[(2-methoxyethyl)amino]-4-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)benzamide
• Synonyms: 2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide

Database IDs

• PubChem SID: 99445028; 160969592
• PubChem CID: 24812721

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.320055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8858377
• LogD (pH = 7.4): 1.8860967
• Log P: 1.8861
• Molar Refractivity: 120.754 cm^3
• Polarizability: 42.69531 Å^3
• Polar Surface Area: 86.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.09
• LOG S: -4.44
• Solubility (Water): 1.36e-02 g/l

DETAILS

DrugBank - DB08557

Drug information: experimental