2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid

C28H26N6O2 — CID 70664873

IUPAC2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid
SMILESCc1cc2cc(-c3nc4ccc(C(=O)O)cc4nc3N3CCN(c4ccccn4)C[C@@H]3C)ccc2[nH]1
InChIInChI=1S/C28H26N6O2/c1-17-13-21-14-19(6-8-22(21)30-17)26-27(32-24-15-20(28(35)36)7-9-23(24)31-26)34-12-11-33(16-18(34)2)25-5-3-4-10-29-25/h3-10,13-15,18,30H,11-12,16H2,1-2H3,(H,35,36)/t18-/m0/s1
InChIKeyHPPMXSBQQANRQW-SFHVURJKSA-N
MW478.56 g/mol
LogP4.89
Rot. Bonds4

About 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid

2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 70664873) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID70664873
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid
SMILESCc1cc2cc(-c3nc4ccc(C(=O)O)cc4nc3N3CCN(c4ccccn4)C[C@@H]3C)ccc2[nH]1
InChIInChI=1S/C28H26N6O2/c1-17-13-21-14-19(6-8-22(21)30-17)26-27(32-24-15-20(28(35)36)7-9-23(24)31-26)34-12-11-33(16-18(34)2)25-5-3-4-10-29-25/h3-10,13-15,18,30H,11-12,16H2,1-2H3,(H,35,36)/t18-/m0/s1
InChIKeyHPPMXSBQQANRQW-SFHVURJKSA-N
XLogP4.89
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid (CID 70664873) is 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid is Cc1cc2cc(-c3nc4ccc(C(=O)O)cc4nc3N3CCN(c4ccccn4)C[C@@H]3C)ccc2[nH]1.
What is the InChIKey of 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is HPPMXSBQQANRQW-SFHVURJKSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-17-13-21-14-19(6-8-22(21)30-17)26-27(32-24-15-20(28(35)36)7-9-23(24)31-26)34-12-11-33(16-18(34)2)25-5-3-4-10-29-25/h3-10,13-15,18,30H,11-12,16H2,1-2H3,(H,35,36)/t18-/m0/s1.
What are the key properties of 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid?
2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 478.56 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70664873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).