3-{6H-indolo[2,3-b]quinoxalin-6-yl}propanoic acid

• ChemBase ID: 30119
• Molecular Formular: C17H13N3O2
• Molecular Mass: 291.30402
• Monoisotopic Mass: 291.10077667
• SMILES: c12n(c3c(c1nc1c(n2)cccc1)cccc3)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c2nc3ccccc3nc2c2c1cccc2
• InChI: InChI=1S/C17H13N3O2/c21-15(22)9-10-20-14-8-4-1-5-11(14)16-17(20)19-13-7-3-2-6-12(13)18-16/h1-8H,9-10H2,(H,21,22)
• InChIKey: ZNYVWYUAXRQFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6H-indolo[2,3-b]quinoxalin-6-yl}propanoic acid
• IUPAC Traditional name: 3-{indolo[2,3-b]quinoxalin-6-yl}propanoic acid
• Synonyms: 3-Indolo[2,3-b]quinoxalin-6-yl-propionic acid

Database IDs

• MDL Number: MFCD01176632
• PubChem SID: 160993426
• PubChem CID: 726120

CALCULATED PROPERTIES

• Acid pKa: 4.6160502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1711843
• LogD (pH = 7.4): 0.39476547
• Log P: 3.1087027
• Molar Refractivity: 80.1259 cm^3
• Polarizability: 34.190304 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false