5-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-indole-3-carboxylic acid

C14H10F7NO3 — CID 174788683

IUPAC5-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-indole-3-carboxylic acid
SMILESCCOc1ccc2[nH]c(C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)O)c2c1
InChIInChI=1S/C14H10F7NO3/c1-2-25-6-3-4-8-7(5-6)9(11(23)24)10(22-8)12(15,16)13(17,18)14(19,20)21/h3-5,22H,2H2,1H3,(H,23,24)
InChIKeyZWZMMHVWSVNCAS-UHFFFAOYSA-N
MW373.22 g/mol
LogP4.55
Rot. Bonds5

About 5-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-indole-3-carboxylic acid

5-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-indole-3-carboxylic acid (PubChem CID 174788683) has the molecular formula C14H10F7NO3 and a molecular weight of 373.22 g/mol. Its IUPAC name is 5-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-indole-3-carboxylic acid
PubChem CID174788683
Molecular FormulaC14H10F7NO3
Molecular Weight373.22 g/mol
Exact Mass373.05
IUPAC Name5-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-indole-3-carboxylic acid
SMILESCCOc1ccc2[nH]c(C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)O)c2c1
InChIInChI=1S/C14H10F7NO3/c1-2-25-6-3-4-8-7(5-6)9(11(23)24)10(22-8)12(15,16)13(17,18)14(19,20)21/h3-5,22H,2H2,1H3,(H,23,24)
InChIKeyZWZMMHVWSVNCAS-UHFFFAOYSA-N
XLogP4.55
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-indole-3-carboxylic acid?
The IUPAC name of 5-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-indole-3-carboxylic acid (CID 174788683) is 5-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-indole-3-carboxylic acid is CCOc1ccc2[nH]c(C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)O)c2c1.
What is the InChIKey of 5-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-indole-3-carboxylic acid?
The InChIKey is ZWZMMHVWSVNCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F7NO3/c1-2-25-6-3-4-8-7(5-6)9(11(23)24)10(22-8)12(15,16)13(17,18)14(19,20)21/h3-5,22H,2H2,1H3,(H,23,24).
What are the key properties of 5-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-indole-3-carboxylic acid?
5-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-indole-3-carboxylic acid has a molecular weight of 373.22 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-indole-3-carboxylic acid is sourced from PubChem (CID 174788683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).