2-methyl-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid

C26H23N5O2 — CID 134557889

IUPAC2-methyl-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid
SMILESCC(C(=O)O)C(Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1)c1cccnc1
InChIInChI=1S/C26H23N5O2/c1-16(26(32)33)24(19-4-3-8-27-15-19)30-20-13-21(25-22(14-20)28-9-10-29-25)18-6-5-17-7-11-31(2)23(17)12-18/h3-16,24,30H,1-2H3,(H,32,33)
InChIKeyMJPLYQYUXBOBHP-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.06
Rot. Bonds6

About 2-methyl-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid

2-methyl-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 134557889) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-methyl-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID134557889
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name2-methyl-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid
SMILESCC(C(=O)O)C(Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1)c1cccnc1
InChIInChI=1S/C26H23N5O2/c1-16(26(32)33)24(19-4-3-8-27-15-19)30-20-13-21(25-22(14-20)28-9-10-29-25)18-6-5-17-7-11-31(2)23(17)12-18/h3-16,24,30H,1-2H3,(H,32,33)
InChIKeyMJPLYQYUXBOBHP-UHFFFAOYSA-N
XLogP5.06
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 2-methyl-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid (CID 134557889) is 2-methyl-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 2-methyl-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid is CC(C(=O)O)C(Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1)c1cccnc1.
What is the InChIKey of 2-methyl-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is MJPLYQYUXBOBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-16(26(32)33)24(19-4-3-8-27-15-19)30-20-13-21(25-22(14-20)28-9-10-29-25)18-6-5-17-7-11-31(2)23(17)12-18/h3-16,24,30H,1-2H3,(H,32,33).
What are the key properties of 2-methyl-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid?
2-methyl-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 437.50 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 134557889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).