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

C25H21N5O2 — CID 122689371

IUPAC3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid
SMILESCn1ccc2ccc(-c3cc(NC(CC(=O)O)c4cccnc4)cc4nccnc34)cc21
InChIInChI=1S/C25H21N5O2/c1-30-10-6-16-4-5-17(11-23(16)30)20-12-19(13-22-25(20)28-9-8-27-22)29-21(14-24(31)32)18-3-2-7-26-15-18/h2-13,15,21,29H,14H2,1H3,(H,31,32)
InChIKeyYZOPHMGNHRRUEQ-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.81
Rot. Bonds6

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

3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 122689371) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID122689371
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC Name3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid
SMILESCn1ccc2ccc(-c3cc(NC(CC(=O)O)c4cccnc4)cc4nccnc34)cc21
InChIInChI=1S/C25H21N5O2/c1-30-10-6-16-4-5-17(11-23(16)30)20-12-19(13-22-25(20)28-9-8-27-22)29-21(14-24(31)32)18-3-2-7-26-15-18/h2-13,15,21,29H,14H2,1H3,(H,31,32)
InChIKeyYZOPHMGNHRRUEQ-UHFFFAOYSA-N
XLogP4.81
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.81
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 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid (CID 122689371) is 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid is Cn1ccc2ccc(-c3cc(NC(CC(=O)O)c4cccnc4)cc4nccnc34)cc21.
What is the InChIKey of 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is YZOPHMGNHRRUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-30-10-6-16-4-5-17(11-23(16)30)20-12-19(13-22-25(20)28-9-8-27-22)29-21(14-24(31)32)18-3-2-7-26-15-18/h2-13,15,21,29H,14H2,1H3,(H,31,32).
What are the key properties of 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 423.48 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 122689371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).