5-methoxy-1,2-dimethyl-3-(phenoxymethyl)-4,7-dihydro-1H-indole-4,7-dione

• ChemBase ID: 3284
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: C1=C(C(=O)c2c(C1=O)n(c(c2COc1ccccc1)C)C)OC
• Canonical SMILES: COC1=CC(=O)c2c(C1=O)c(COc1ccccc1)c(n2C)C
• InChI: InChI=1S/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-17(19(11)2)14(20)9-15(22-3)18(16)21/h4-9H,10H2,1-3H3
• InChIKey: JRPJCFILHCLEJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,2-dimethyl-3-(phenoxymethyl)-4,7-dihydro-1H-indole-4,7-dione
• IUPAC Traditional name: 5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione
• Synonyms: 5-Methoxy-1,2-Dimethyl-3-(Phenoxymethyl)Indole-4,7-Dione

Database IDs

• PubChem SID: 160966726; 46505527
• PubChem CID: 4469805

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612915
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.078412
• LogD (pH = 7.4): 2.0784094
• Log P: 2.078412
• Molar Refractivity: 88.6603 cm^3
• Polarizability: 32.718746 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.75
• LOG S: -3.68
• Solubility (Water): 6.46e-02 g/l

DETAILS

DrugBank - DB03626

Drug information: experimental