3-methyl-3-[3-(methylamino)propyl]-1-phenyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 125786
• Molecular Formular: C19H22N2O
• Molecular Mass: 294.39078
• Monoisotopic Mass: 294.17321333
• SMILES: CC1(c2ccccc2N(C1=O)c1ccccc1)CCCNC
• Canonical SMILES: CNCCCC1(C)c2ccccc2N(C1=O)c1ccccc1
• InChI: InChI=1S/C19H22N2O/c1-19(13-8-14-20-2)16-11-6-7-12-17(16)21(18(19)22)15-9-4-3-5-10-15/h3-7,9-12,20H,8,13-14H2,1-2H3
• InChIKey: HBGWAZBZXJBYQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-[3-(methylamino)propyl]-1-phenyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: amedalin
• Synonyms: Amedalin

Database IDs

• CAS Number: 22136-26-1
• PubChem SID: 162220133
• PubChem CID: 31075
• Chemspider ID: 28832
• Unique Ingredient Identifier: 2OWK6X9N16
• Wikipedia Title: Amedalin

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24270335
• LogD (pH = 7.4): 0.7736424
• Log P: 3.4712327
• Molar Refractivity: 89.1167 cm^3
• Polarizability: 34.81892 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true