5,6-difluoro-3-formyl-1-methylindole-2-carboxylic acid

C11H7F2NO3 — CID 146318863

IUPAC5,6-difluoro-3-formyl-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(C=O)c2cc(F)c(F)cc21
InChIInChI=1S/C11H7F2NO3/c1-14-9-3-8(13)7(12)2-5(9)6(4-15)10(14)11(16)17/h2-4H,1H3,(H,16,17)
InChIKeyNCSRQEWBDJUNAR-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.97
Rot. Bonds2

About 5,6-difluoro-3-formyl-1-methylindole-2-carboxylic acid

5,6-difluoro-3-formyl-1-methylindole-2-carboxylic acid (PubChem CID 146318863) has the molecular formula C11H7F2NO3 and a molecular weight of 239.18 g/mol. Its IUPAC name is 5,6-difluoro-3-formyl-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5,6-difluoro-3-formyl-1-methylindole-2-carboxylic acid
PubChem CID146318863
Molecular FormulaC11H7F2NO3
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Name5,6-difluoro-3-formyl-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(C=O)c2cc(F)c(F)cc21
InChIInChI=1S/C11H7F2NO3/c1-14-9-3-8(13)7(12)2-5(9)6(4-15)10(14)11(16)17/h2-4H,1H3,(H,16,17)
InChIKeyNCSRQEWBDJUNAR-UHFFFAOYSA-N
XLogP1.97
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-3-formyl-1-methylindole-2-carboxylic acid?
The IUPAC name of 5,6-difluoro-3-formyl-1-methylindole-2-carboxylic acid (CID 146318863) is 5,6-difluoro-3-formyl-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5,6-difluoro-3-formyl-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5,6-difluoro-3-formyl-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)c(C=O)c2cc(F)c(F)cc21.
What is the InChIKey of 5,6-difluoro-3-formyl-1-methylindole-2-carboxylic acid?
The InChIKey is NCSRQEWBDJUNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO3/c1-14-9-3-8(13)7(12)2-5(9)6(4-15)10(14)11(16)17/h2-4H,1H3,(H,16,17).
What are the key properties of 5,6-difluoro-3-formyl-1-methylindole-2-carboxylic acid?
5,6-difluoro-3-formyl-1-methylindole-2-carboxylic acid has a molecular weight of 239.18 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-3-formyl-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 146318863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).