4-(4-{[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)piperazine-1-carbaldehyde

• ChemBase ID: 1823
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: N1C(=O)[C@@H](c2ccccc12)Cc1ccc(cc1)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)c1ccc(cc1)C[C@H]1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C20H21N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,14,18H,9-13H2,(H,21,25)/t18-/m1/s1
• InChIKey: AZGZGRJOCKSSHA-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-(4-{[(3R)-2-oxo-1,3-dihydroindol-3-yl]methyl}phenyl)piperazine-1-carbaldehyde
• Synonyms: SU4984

Database IDs

• PubChem SID: 160965278; 46508294
• PubChem CID: 17754180

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3238478
• LogD (pH = 7.4): 2.3267307
• Log P: 2.3267682
• Molar Refractivity: 99.1148 cm^3
• Polarizability: 36.735573 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.29
• LOG S: -3.5
• Solubility (Water): 1.05e-01 g/l

DETAILS

DrugBank - DB02058

Drug information: experimental