2-amino-1-(3-hydroxypropyl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

• ChemBase ID: 120707
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(c(c2c(n1CCCO)nc1c(n2)cccc1)C(=O)NCCOC)N
• Canonical SMILES: COCCNC(=O)c1c(N)n(c2c1nc1ccccc1n2)CCCO
• InChI: InChI=1S/C17H21N5O3/c1-25-10-7-19-17(24)13-14-16(22(15(13)18)8-4-9-23)21-12-6-3-2-5-11(12)20-14/h2-3,5-6,23H,4,7-10,18H2,1H3,(H,19,24)
• InChIKey: GQMVRGYPWTXIIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3-hydroxypropyl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
• IUPAC Traditional name: 2-amino-1-(3-hydroxypropyl)-N-(2-methoxyethyl)pyrrolo[2,3-b]quinoxaline-3-carboxamide
• Synonyms: 2-amino-1-(3-hydroxypropyl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

Database IDs

• PubChem SID: 162215060
• PubChem CID: 1962719

CALCULATED PROPERTIES

• Acid pKa: 14.532568
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6823308
• LogD (pH = 7.4): 0.68239164
• Log P: 0.6823924
• Molar Refractivity: 93.1442 cm^3
• Polarizability: 36.85768 Å^3
• Polar Surface Area: 115.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true