[3,5-bis(trifluoromethyl)phenyl] 5-fluoro-1H-indole-2-carboxylate

C17H8F7NO2 — CID 170716782

IUPAC[3,5-bis(trifluoromethyl)phenyl] 5-fluoro-1H-indole-2-carboxylate
SMILESO=C(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C17H8F7NO2/c18-11-1-2-13-8(3-11)4-14(25-13)15(26)27-12-6-9(16(19,20)21)5-10(7-12)17(22,23)24/h1-7,25H
InChIKeyLKAQNBDSHZDKFE-UHFFFAOYSA-N
MW391.24 g/mol
LogP5.56
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl] 5-fluoro-1H-indole-2-carboxylate

[3,5-bis(trifluoromethyl)phenyl] 5-fluoro-1H-indole-2-carboxylate (PubChem CID 170716782) has the molecular formula C17H8F7NO2 and a molecular weight of 391.24 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] 5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] 5-fluoro-1H-indole-2-carboxylate
PubChem CID170716782
Molecular FormulaC17H8F7NO2
Molecular Weight391.24 g/mol
Exact Mass391.04
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] 5-fluoro-1H-indole-2-carboxylate
SMILESO=C(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C17H8F7NO2/c18-11-1-2-13-8(3-11)4-14(25-13)15(26)27-12-6-9(16(19,20)21)5-10(7-12)17(22,23)24/h1-7,25H
InChIKeyLKAQNBDSHZDKFE-UHFFFAOYSA-N
XLogP5.56
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.24
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 5-fluoro-1H-indole-2-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 5-fluoro-1H-indole-2-carboxylate (CID 170716782) is [3,5-bis(trifluoromethyl)phenyl] 5-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] 5-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] 5-fluoro-1H-indole-2-carboxylate is O=C(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc2cc(F)ccc2[nH]1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] 5-fluoro-1H-indole-2-carboxylate?
The InChIKey is LKAQNBDSHZDKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F7NO2/c18-11-1-2-13-8(3-11)4-14(25-13)15(26)27-12-6-9(16(19,20)21)5-10(7-12)17(22,23)24/h1-7,25H.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] 5-fluoro-1H-indole-2-carboxylate?
[3,5-bis(trifluoromethyl)phenyl] 5-fluoro-1H-indole-2-carboxylate has a molecular weight of 391.24 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] 5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 170716782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).