2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid

C21H19N3O3 — CID 50991488

IUPAC2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2o1
InChIInChI=1S/C21H19N3O3/c1-12(2)24(3)20-19(18-11-13-6-4-5-7-17(13)27-18)22-15-9-8-14(21(25)26)10-16(15)23-20/h4-12H,1-3H3,(H,25,26)
InChIKeyCWSJBZCDRYNELY-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.59
Rot. Bonds4

About 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid

2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (PubChem CID 50991488) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
PubChem CID50991488
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2o1
InChIInChI=1S/C21H19N3O3/c1-12(2)24(3)20-19(18-11-13-6-4-5-7-17(13)27-18)22-15-9-8-14(21(25)26)10-16(15)23-20/h4-12H,1-3H3,(H,25,26)
InChIKeyCWSJBZCDRYNELY-UHFFFAOYSA-N
XLogP4.59
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (CID 50991488) is 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2o1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The InChIKey is CWSJBZCDRYNELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-12(2)24(3)20-19(18-11-13-6-4-5-7-17(13)27-18)22-15-9-8-14(21(25)26)10-16(15)23-20/h4-12H,1-3H3,(H,25,26).
What are the key properties of 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).