4-fluoro-N-methyl-3-oxaldehydoyl-1H-indole-7-carboxamide

C12H9FN2O3 — CID 142845128

IUPAC4-fluoro-N-methyl-3-oxaldehydoyl-1H-indole-7-carboxamide
SMILESCNC(=O)c1ccc(F)c2c(C(=O)C=O)c[nH]c12
InChIInChI=1S/C12H9FN2O3/c1-14-12(18)6-2-3-8(13)10-7(9(17)5-16)4-15-11(6)10/h2-5,15H,1H3,(H,14,18)
InChIKeyIWEDDLLQWVSQKT-UHFFFAOYSA-N
MW248.21 g/mol
LogP1.05
Rot. Bonds3

About 4-fluoro-N-methyl-3-oxaldehydoyl-1H-indole-7-carboxamide

4-fluoro-N-methyl-3-oxaldehydoyl-1H-indole-7-carboxamide (PubChem CID 142845128) has the molecular formula C12H9FN2O3 and a molecular weight of 248.21 g/mol. Its IUPAC name is 4-fluoro-N-methyl-3-oxaldehydoyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-3-oxaldehydoyl-1H-indole-7-carboxamide
PubChem CID142845128
Molecular FormulaC12H9FN2O3
Molecular Weight248.21 g/mol
Exact Mass248.06
IUPAC Name4-fluoro-N-methyl-3-oxaldehydoyl-1H-indole-7-carboxamide
SMILESCNC(=O)c1ccc(F)c2c(C(=O)C=O)c[nH]c12
InChIInChI=1S/C12H9FN2O3/c1-14-12(18)6-2-3-8(13)10-7(9(17)5-16)4-15-11(6)10/h2-5,15H,1H3,(H,14,18)
InChIKeyIWEDDLLQWVSQKT-UHFFFAOYSA-N
XLogP1.05
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-3-oxaldehydoyl-1H-indole-7-carboxamide?
The IUPAC name of 4-fluoro-N-methyl-3-oxaldehydoyl-1H-indole-7-carboxamide (CID 142845128) is 4-fluoro-N-methyl-3-oxaldehydoyl-1H-indole-7-carboxamide.
What is the SMILES notation for 4-fluoro-N-methyl-3-oxaldehydoyl-1H-indole-7-carboxamide?
The canonical SMILES for 4-fluoro-N-methyl-3-oxaldehydoyl-1H-indole-7-carboxamide is CNC(=O)c1ccc(F)c2c(C(=O)C=O)c[nH]c12.
What is the InChIKey of 4-fluoro-N-methyl-3-oxaldehydoyl-1H-indole-7-carboxamide?
The InChIKey is IWEDDLLQWVSQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3/c1-14-12(18)6-2-3-8(13)10-7(9(17)5-16)4-15-11(6)10/h2-5,15H,1H3,(H,14,18).
What are the key properties of 4-fluoro-N-methyl-3-oxaldehydoyl-1H-indole-7-carboxamide?
4-fluoro-N-methyl-3-oxaldehydoyl-1H-indole-7-carboxamide has a molecular weight of 248.21 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-3-oxaldehydoyl-1H-indole-7-carboxamide is sourced from PubChem (CID 142845128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).