1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid

C12H8F5NO2 — CID 121494134

IUPAC1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1ccn2CC(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F5NO2/c13-11(14,12(15,16)17)6-18-5-4-7-8(10(19)20)2-1-3-9(7)18/h1-5H,6H2,(H,19,20)
InChIKeyQLJZMHDXLVZMLN-UHFFFAOYSA-N
MW293.19 g/mol
LogP3.54
Rot. Bonds3

About 1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid

1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid (PubChem CID 121494134) has the molecular formula C12H8F5NO2 and a molecular weight of 293.19 g/mol. Its IUPAC name is 1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid
PubChem CID121494134
Molecular FormulaC12H8F5NO2
Molecular Weight293.19 g/mol
Exact Mass293.05
IUPAC Name1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1ccn2CC(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F5NO2/c13-11(14,12(15,16)17)6-18-5-4-7-8(10(19)20)2-1-3-9(7)18/h1-5H,6H2,(H,19,20)
InChIKeyQLJZMHDXLVZMLN-UHFFFAOYSA-N
XLogP3.54
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid
CID 79619823
1-[(E)-but-2-enyl]indole-4-carboxylic acid
CID 43316639
1-[(2-fluorophenyl)methyl]indole-4-carboxylic acid
CID 43316624
1-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 43316574
1-(2-methylbutyl)indole-4-carboxylic acid
CID 62105505
1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid
CID 106438900
1-(cyclohexylmethyl)indole-4-carboxylic acid
CID 43316618
1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid
CID 67086782
1-(2-propoxyethyl)indole-4-carboxylic acid
CID 106453856
1-aminoindole-4-carboxylic acid
CID 141215789
1-tert-butylindole-4-carboxylic acid
CID 68840218
1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid
CID 43316617

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid?
The IUPAC name of 1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid (CID 121494134) is 1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid.
What is the SMILES notation for 1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid?
The canonical SMILES for 1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid is O=C(O)c1cccc2c1ccn2CC(F)(F)C(F)(F)F.
What is the InChIKey of 1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid?
The InChIKey is QLJZMHDXLVZMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5NO2/c13-11(14,12(15,16)17)6-18-5-4-7-8(10(19)20)2-1-3-9(7)18/h1-5H,6H2,(H,19,20).
What are the key properties of 1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid?
1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid has a molecular weight of 293.19 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid is sourced from PubChem (CID 121494134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).