3-(4,5,7-trifluoroindol-1-yl)benzoic acid

C15H8F3NO2 — CID 58517019

IUPAC3-(4,5,7-trifluoroindol-1-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2ccc3c(F)c(F)cc(F)c32)c1
InChIInChI=1S/C15H8F3NO2/c16-11-7-12(17)14-10(13(11)18)4-5-19(14)9-3-1-2-8(6-9)15(20)21/h1-7H,(H,20,21)
InChIKeyZHCWTTTZRKJZFT-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.75
Rot. Bonds2

About 3-(4,5,7-trifluoroindol-1-yl)benzoic acid

3-(4,5,7-trifluoroindol-1-yl)benzoic acid (PubChem CID 58517019) has the molecular formula C15H8F3NO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-(4,5,7-trifluoroindol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(4,5,7-trifluoroindol-1-yl)benzoic acid
PubChem CID58517019
Molecular FormulaC15H8F3NO2
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name3-(4,5,7-trifluoroindol-1-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2ccc3c(F)c(F)cc(F)c32)c1
InChIInChI=1S/C15H8F3NO2/c16-11-7-12(17)14-10(13(11)18)4-5-19(14)9-3-1-2-8(6-9)15(20)21/h1-7H,(H,20,21)
InChIKeyZHCWTTTZRKJZFT-UHFFFAOYSA-N
XLogP3.75
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5,7-trifluoroindol-1-yl)benzoic acid?
The IUPAC name of 3-(4,5,7-trifluoroindol-1-yl)benzoic acid (CID 58517019) is 3-(4,5,7-trifluoroindol-1-yl)benzoic acid.
What is the SMILES notation for 3-(4,5,7-trifluoroindol-1-yl)benzoic acid?
The canonical SMILES for 3-(4,5,7-trifluoroindol-1-yl)benzoic acid is O=C(O)c1cccc(-n2ccc3c(F)c(F)cc(F)c32)c1.
What is the InChIKey of 3-(4,5,7-trifluoroindol-1-yl)benzoic acid?
The InChIKey is ZHCWTTTZRKJZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO2/c16-11-7-12(17)14-10(13(11)18)4-5-19(14)9-3-1-2-8(6-9)15(20)21/h1-7H,(H,20,21).
What are the key properties of 3-(4,5,7-trifluoroindol-1-yl)benzoic acid?
3-(4,5,7-trifluoroindol-1-yl)benzoic acid has a molecular weight of 291.23 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,7-trifluoroindol-1-yl)benzoic acid is sourced from PubChem (CID 58517019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).