2-(1H-indol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid

C21H20N4O2 — CID 50991400

IUPAC2-(1H-indol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C21H20N4O2/c1-12(2)25(3)20-19(14-4-6-16-13(10-14)8-9-22-16)23-17-7-5-15(21(26)27)11-18(17)24-20/h4-12,22H,1-3H3,(H,26,27)
InChIKeyCNSXSBHPCWLUCI-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.32
Rot. Bonds4

About 2-(1H-indol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid

2-(1H-indol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (PubChem CID 50991400) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-(1H-indol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1H-indol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
PubChem CID50991400
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-(1H-indol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C21H20N4O2/c1-12(2)25(3)20-19(14-4-6-16-13(10-14)8-9-22-16)23-17-7-5-15(21(26)27)11-18(17)24-20/h4-12,22H,1-3H3,(H,26,27)
InChIKeyCNSXSBHPCWLUCI-UHFFFAOYSA-N
XLogP4.32
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(1H-indol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (CID 50991400) is 2-(1H-indol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(1H-indol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(1H-indol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ccc2c1.
What is the InChIKey of 2-(1H-indol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The InChIKey is CNSXSBHPCWLUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-12(2)25(3)20-19(14-4-6-16-13(10-14)8-9-22-16)23-17-7-5-15(21(26)27)11-18(17)24-20/h4-12,22H,1-3H3,(H,26,27).
What are the key properties of 2-(1H-indol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
2-(1H-indol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid has a molecular weight of 360.42 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).