2-[2-[4-fluoro-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-7-nitroisoindol-1-yl]-2-oxoacetaldehyde

C25H15FN4O4 — CID 174545255

IUPAC2-[2-[4-fluoro-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-7-nitroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1c2c([N+](=O)[O-])cccc2cn1-c1ccc(F)cc1C=Cc1n[nH]c2ccccc12
InChIInChI=1S/C25H15FN4O4/c26-17-9-11-21(15(12-17)8-10-20-18-5-1-2-6-19(18)27-28-20)29-13-16-4-3-7-22(30(33)34)24(16)25(29)23(32)14-31/h1-14H,(H,27,28)
InChIKeyAEOABBPCTWVHEM-UHFFFAOYSA-N
MW454.42 g/mol
LogP5.11
Rot. Bonds6

About 2-[2-[4-fluoro-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-7-nitroisoindol-1-yl]-2-oxoacetaldehyde

2-[2-[4-fluoro-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-7-nitroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 174545255) has the molecular formula C25H15FN4O4 and a molecular weight of 454.42 g/mol. Its IUPAC name is 2-[2-[4-fluoro-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-7-nitroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-[4-fluoro-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-7-nitroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID174545255
Molecular FormulaC25H15FN4O4
Molecular Weight454.42 g/mol
Exact Mass454.11
IUPAC Name2-[2-[4-fluoro-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-7-nitroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1c2c([N+](=O)[O-])cccc2cn1-c1ccc(F)cc1C=Cc1n[nH]c2ccccc12
InChIInChI=1S/C25H15FN4O4/c26-17-9-11-21(15(12-17)8-10-20-18-5-1-2-6-19(18)27-28-20)29-13-16-4-3-7-22(30(33)34)24(16)25(29)23(32)14-31/h1-14H,(H,27,28)
InChIKeyAEOABBPCTWVHEM-UHFFFAOYSA-N
XLogP5.11
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.42
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-fluoro-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-7-nitroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-[4-fluoro-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-7-nitroisoindol-1-yl]-2-oxoacetaldehyde (CID 174545255) is 2-[2-[4-fluoro-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-7-nitroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-[4-fluoro-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-7-nitroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-[4-fluoro-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-7-nitroisoindol-1-yl]-2-oxoacetaldehyde is O=CC(=O)c1c2c([N+](=O)[O-])cccc2cn1-c1ccc(F)cc1C=Cc1n[nH]c2ccccc12.
What is the InChIKey of 2-[2-[4-fluoro-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-7-nitroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is AEOABBPCTWVHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15FN4O4/c26-17-9-11-21(15(12-17)8-10-20-18-5-1-2-6-19(18)27-28-20)29-13-16-4-3-7-22(30(33)34)24(16)25(29)23(32)14-31/h1-14H,(H,27,28).
What are the key properties of 2-[2-[4-fluoro-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-7-nitroisoindol-1-yl]-2-oxoacetaldehyde?
2-[2-[4-fluoro-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-7-nitroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 454.42 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-fluoro-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-7-nitroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174545255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).