methyl 4-fluoro-3-oxaldehydoyl-1H-indole-7-carboxylate

C12H8FNO4 — CID 142845141

IUPACmethyl 4-fluoro-3-oxaldehydoyl-1H-indole-7-carboxylate
SMILESCOC(=O)c1ccc(F)c2c(C(=O)C=O)c[nH]c12
InChIInChI=1S/C12H8FNO4/c1-18-12(17)6-2-3-8(13)10-7(9(16)5-15)4-14-11(6)10/h2-5,14H,1H3
InChIKeyQJXDDOTZJBVNJF-UHFFFAOYSA-N
MW249.20 g/mol
LogP1.48
Rot. Bonds3

About methyl 4-fluoro-3-oxaldehydoyl-1H-indole-7-carboxylate

methyl 4-fluoro-3-oxaldehydoyl-1H-indole-7-carboxylate (PubChem CID 142845141) has the molecular formula C12H8FNO4 and a molecular weight of 249.20 g/mol. Its IUPAC name is methyl 4-fluoro-3-oxaldehydoyl-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-oxaldehydoyl-1H-indole-7-carboxylate
PubChem CID142845141
Molecular FormulaC12H8FNO4
Molecular Weight249.20 g/mol
Exact Mass249.04
IUPAC Namemethyl 4-fluoro-3-oxaldehydoyl-1H-indole-7-carboxylate
SMILESCOC(=O)c1ccc(F)c2c(C(=O)C=O)c[nH]c12
InChIInChI=1S/C12H8FNO4/c1-18-12(17)6-2-3-8(13)10-7(9(16)5-15)4-14-11(6)10/h2-5,14H,1H3
InChIKeyQJXDDOTZJBVNJF-UHFFFAOYSA-N
XLogP1.48
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-methyl-3-oxaldehydoyl-1H-indole-7-carboxamide
CID 142845128
2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]-2-oxoacetaldehyde
CID 139979650
1-(4,7-difluoro-1H-indol-3-yl)ethanone;formyl chloride
CID 168946898
3-acetyl-4-fluoro-1H-indole-7-carbaldehyde
CID 143126561
2-(4-iodo-1H-indol-3-yl)-2-oxoacetaldehyde
CID 175236891
4-fluoro-N-(2-hydroxyethyl)-3-oxaldehydoyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 89022728
methyl 2-fluoro-5-(2-oxoethyl)benzoate
CID 57443298
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 4-bromo-7-methyl-1H-indole-3-carboxylate
CID 130049659
methyl 2-amino-3,4-difluorobenzoate
CID 22621156
methyl 2-fluoro-5-iodobenzoate
CID 24820379
1-(7-acetyl-4-fluoro-1H-indol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 59069109

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-oxaldehydoyl-1H-indole-7-carboxylate?
The IUPAC name of methyl 4-fluoro-3-oxaldehydoyl-1H-indole-7-carboxylate (CID 142845141) is methyl 4-fluoro-3-oxaldehydoyl-1H-indole-7-carboxylate.
What is the SMILES notation for methyl 4-fluoro-3-oxaldehydoyl-1H-indole-7-carboxylate?
The canonical SMILES for methyl 4-fluoro-3-oxaldehydoyl-1H-indole-7-carboxylate is COC(=O)c1ccc(F)c2c(C(=O)C=O)c[nH]c12.
What is the InChIKey of methyl 4-fluoro-3-oxaldehydoyl-1H-indole-7-carboxylate?
The InChIKey is QJXDDOTZJBVNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO4/c1-18-12(17)6-2-3-8(13)10-7(9(16)5-15)4-14-11(6)10/h2-5,14H,1H3.
What are the key properties of methyl 4-fluoro-3-oxaldehydoyl-1H-indole-7-carboxylate?
methyl 4-fluoro-3-oxaldehydoyl-1H-indole-7-carboxylate has a molecular weight of 249.20 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-oxaldehydoyl-1H-indole-7-carboxylate is sourced from PubChem (CID 142845141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).