2-[4-[2,5-dioxo-4-(1-pyridin-3-ylindol-3-yl)pyrrol-3-yl]-1H-pyrrol-2-yl]-2-oxoacetaldehyde

C23H14N4O4 — CID 174455399

IUPAC2-[4-[2,5-dioxo-4-(1-pyridin-3-ylindol-3-yl)pyrrol-3-yl]-1H-pyrrol-2-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1cc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=O)c[nH]1
InChIInChI=1S/C23H14N4O4/c28-12-19(29)17-8-13(9-25-17)20-21(23(31)26-22(20)30)16-11-27(14-4-3-7-24-10-14)18-6-2-1-5-15(16)18/h1-12,25H,(H,26,30,31)
InChIKeyPZHPDHYHYJOANX-UHFFFAOYSA-N
MW410.39 g/mol
LogP2.30
Rot. Bonds5

About 2-[4-[2,5-dioxo-4-(1-pyridin-3-ylindol-3-yl)pyrrol-3-yl]-1H-pyrrol-2-yl]-2-oxoacetaldehyde

2-[4-[2,5-dioxo-4-(1-pyridin-3-ylindol-3-yl)pyrrol-3-yl]-1H-pyrrol-2-yl]-2-oxoacetaldehyde (PubChem CID 174455399) has the molecular formula C23H14N4O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-[4-[2,5-dioxo-4-(1-pyridin-3-ylindol-3-yl)pyrrol-3-yl]-1H-pyrrol-2-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[4-[2,5-dioxo-4-(1-pyridin-3-ylindol-3-yl)pyrrol-3-yl]-1H-pyrrol-2-yl]-2-oxoacetaldehyde
PubChem CID174455399
Molecular FormulaC23H14N4O4
Molecular Weight410.39 g/mol
Exact Mass410.10
IUPAC Name2-[4-[2,5-dioxo-4-(1-pyridin-3-ylindol-3-yl)pyrrol-3-yl]-1H-pyrrol-2-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1cc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=O)c[nH]1
InChIInChI=1S/C23H14N4O4/c28-12-19(29)17-8-13(9-25-17)20-21(23(31)26-22(20)30)16-11-27(14-4-3-7-24-10-14)18-6-2-1-5-15(16)18/h1-12,25H,(H,26,30,31)
InChIKeyPZHPDHYHYJOANX-UHFFFAOYSA-N
XLogP2.30
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,5-dioxo-4-(1-pyridin-3-ylindol-3-yl)pyrrol-3-yl]-1H-pyrrol-2-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[4-[2,5-dioxo-4-(1-pyridin-3-ylindol-3-yl)pyrrol-3-yl]-1H-pyrrol-2-yl]-2-oxoacetaldehyde (CID 174455399) is 2-[4-[2,5-dioxo-4-(1-pyridin-3-ylindol-3-yl)pyrrol-3-yl]-1H-pyrrol-2-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[4-[2,5-dioxo-4-(1-pyridin-3-ylindol-3-yl)pyrrol-3-yl]-1H-pyrrol-2-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[4-[2,5-dioxo-4-(1-pyridin-3-ylindol-3-yl)pyrrol-3-yl]-1H-pyrrol-2-yl]-2-oxoacetaldehyde is O=CC(=O)c1cc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=O)c[nH]1.
What is the InChIKey of 2-[4-[2,5-dioxo-4-(1-pyridin-3-ylindol-3-yl)pyrrol-3-yl]-1H-pyrrol-2-yl]-2-oxoacetaldehyde?
The InChIKey is PZHPDHYHYJOANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4O4/c28-12-19(29)17-8-13(9-25-17)20-21(23(31)26-22(20)30)16-11-27(14-4-3-7-24-10-14)18-6-2-1-5-15(16)18/h1-12,25H,(H,26,30,31).
What are the key properties of 2-[4-[2,5-dioxo-4-(1-pyridin-3-ylindol-3-yl)pyrrol-3-yl]-1H-pyrrol-2-yl]-2-oxoacetaldehyde?
2-[4-[2,5-dioxo-4-(1-pyridin-3-ylindol-3-yl)pyrrol-3-yl]-1H-pyrrol-2-yl]-2-oxoacetaldehyde has a molecular weight of 410.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,5-dioxo-4-(1-pyridin-3-ylindol-3-yl)pyrrol-3-yl]-1H-pyrrol-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174455399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).