3-[3-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid

C22H14F3NO2 — CID 58517013

IUPAC3-[3-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cc(-c3ccccc3)c3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C22H14F3NO2/c23-22(24,25)16-9-10-20-18(12-16)19(14-5-2-1-3-6-14)13-26(20)17-8-4-7-15(11-17)21(27)28/h1-13H,(H,27,28)
InChIKeyRNVKDPRLCFIHCO-UHFFFAOYSA-N
MW381.35 g/mol
LogP6.01
Rot. Bonds3

About 3-[3-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid

3-[3-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid (PubChem CID 58517013) has the molecular formula C22H14F3NO2 and a molecular weight of 381.35 g/mol. Its IUPAC name is 3-[3-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid
PubChem CID58517013
Molecular FormulaC22H14F3NO2
Molecular Weight381.35 g/mol
Exact Mass381.10
IUPAC Name3-[3-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cc(-c3ccccc3)c3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C22H14F3NO2/c23-22(24,25)16-9-10-20-18(12-16)19(14-5-2-1-3-6-14)13-26(20)17-8-4-7-15(11-17)21(27)28/h1-13H,(H,27,28)
InChIKeyRNVKDPRLCFIHCO-UHFFFAOYSA-N
XLogP6.01
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.35
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid?
The IUPAC name of 3-[3-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid (CID 58517013) is 3-[3-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cc(-c3ccccc3)c3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of 3-[3-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid?
The InChIKey is RNVKDPRLCFIHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO2/c23-22(24,25)16-9-10-20-18(12-16)19(14-5-2-1-3-6-14)13-26(20)17-8-4-7-15(11-17)21(27)28/h1-13H,(H,27,28).
What are the key properties of 3-[3-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid?
3-[3-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid has a molecular weight of 381.35 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid is sourced from PubChem (CID 58517013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).