6H,12H-indolo[2,1-b]quinazoline-6,12-dione

• ChemBase ID: 104768
• Molecular Formular: C15H8N2O2
• Molecular Mass: 248.23622
• Monoisotopic Mass: 248.05857751
• SMILES: O=c1n2c3c(cccc3)C(=O)c2nc2ccccc12
• Canonical SMILES: O=C1c2nc3ccccc3c(=O)n2c2c1cccc2
• InChI: InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H
• InChIKey: VQQVWGVXDIPORV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6H,12H-indolo[2,1-b]quinazoline-6,12-dione
• IUPAC Traditional name: tryptanthrin
• Synonyms: Indolo[2,1-b]quinazoline-6,12-dione; TRYPTANTHRIN

Database IDs

• CAS Number: 13220-57-0
• PubChem SID: 162091701
• PubChem CID: 73549

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3956623
• LogD (pH = 7.4): 2.3956623
• Log P: 2.3956623
• Molar Refractivity: 71.6182 cm^3
• Polarizability: 25.91189 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02157151

(Indolo[2,1-b]quinazoline-6,12-dione)