3-ethyl-7-fluoro-1H-indole-2-carboxylic acid

C11H10FNO2 — CID 84620839

IUPAC3-ethyl-7-fluoro-1H-indole-2-carboxylic acid
SMILESCCc1c(C(=O)O)[nH]c2c(F)cccc12
InChIInChI=1S/C11H10FNO2/c1-2-6-7-4-3-5-8(12)9(7)13-10(6)11(14)15/h3-5,13H,2H2,1H3,(H,14,15)
InChIKeyJZSAEJPVIWCTBU-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.57
Rot. Bonds2

About 3-ethyl-7-fluoro-1H-indole-2-carboxylic acid

3-ethyl-7-fluoro-1H-indole-2-carboxylic acid (PubChem CID 84620839) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 3-ethyl-7-fluoro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-7-fluoro-1H-indole-2-carboxylic acid
PubChem CID84620839
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name3-ethyl-7-fluoro-1H-indole-2-carboxylic acid
SMILESCCc1c(C(=O)O)[nH]c2c(F)cccc12
InChIInChI=1S/C11H10FNO2/c1-2-6-7-4-3-5-8(12)9(7)13-10(6)11(14)15/h3-5,13H,2H2,1H3,(H,14,15)
InChIKeyJZSAEJPVIWCTBU-UHFFFAOYSA-N
XLogP2.57
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-fluoro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-ethyl-7-fluoro-1H-indole-2-carboxylic acid (CID 84620839) is 3-ethyl-7-fluoro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-7-fluoro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-ethyl-7-fluoro-1H-indole-2-carboxylic acid is CCc1c(C(=O)O)[nH]c2c(F)cccc12.
What is the InChIKey of 3-ethyl-7-fluoro-1H-indole-2-carboxylic acid?
The InChIKey is JZSAEJPVIWCTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c1-2-6-7-4-3-5-8(12)9(7)13-10(6)11(14)15/h3-5,13H,2H2,1H3,(H,14,15).
What are the key properties of 3-ethyl-7-fluoro-1H-indole-2-carboxylic acid?
3-ethyl-7-fluoro-1H-indole-2-carboxylic acid has a molecular weight of 207.20 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-fluoro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 84620839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).