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

C22H22N4O3 — CID 50991657

IUPAC2-(5-methoxy-1H-indol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCOc1ccc2[nH]c(-c3nc4ccc(C(=O)O)cc4nc3N(C)C(C)C)cc2c1
InChIInChI=1S/C22H22N4O3/c1-12(2)26(3)21-20(19-11-14-9-15(29-4)6-8-16(14)23-19)24-17-7-5-13(22(27)28)10-18(17)25-21/h5-12,23H,1-4H3,(H,27,28)
InChIKeyFERDABDGEUBFHB-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.33
Rot. Bonds5

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

2-(5-methoxy-1H-indol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (PubChem CID 50991657) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-(5-methoxy-1H-indol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(5-methoxy-1H-indol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
PubChem CID50991657
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name2-(5-methoxy-1H-indol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCOc1ccc2[nH]c(-c3nc4ccc(C(=O)O)cc4nc3N(C)C(C)C)cc2c1
InChIInChI=1S/C22H22N4O3/c1-12(2)26(3)21-20(19-11-14-9-15(29-4)6-8-16(14)23-19)24-17-7-5-13(22(27)28)10-18(17)25-21/h5-12,23H,1-4H3,(H,27,28)
InChIKeyFERDABDGEUBFHB-UHFFFAOYSA-N
XLogP4.33
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1H-indol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(5-methoxy-1H-indol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (CID 50991657) is 2-(5-methoxy-1H-indol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(5-methoxy-1H-indol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(5-methoxy-1H-indol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is COc1ccc2[nH]c(-c3nc4ccc(C(=O)O)cc4nc3N(C)C(C)C)cc2c1.
What is the InChIKey of 2-(5-methoxy-1H-indol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The InChIKey is FERDABDGEUBFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-12(2)26(3)21-20(19-11-14-9-15(29-4)6-8-16(14)23-19)24-17-7-5-13(22(27)28)10-18(17)25-21/h5-12,23H,1-4H3,(H,27,28).
What are the key properties of 2-(5-methoxy-1H-indol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
2-(5-methoxy-1H-indol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1H-indol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).