3-[[2-phenyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoic acid

C23H16F3NO3 — CID 67684519

IUPAC3-[[2-phenyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2c(-c3ccccc3)cc3cc(OC(F)(F)F)ccc32)c1
InChIInChI=1S/C23H16F3NO3/c24-23(25,26)30-19-9-10-20-18(12-19)13-21(16-6-2-1-3-7-16)27(20)14-15-5-4-8-17(11-15)22(28)29/h1-13H,14H2,(H,28,29)
InChIKeyUJVBTDXOIWNAAC-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.95
Rot. Bonds5

About 3-[[2-phenyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoic acid

3-[[2-phenyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoic acid (PubChem CID 67684519) has the molecular formula C23H16F3NO3 and a molecular weight of 411.38 g/mol. Its IUPAC name is 3-[[2-phenyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-phenyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoic acid
PubChem CID67684519
Molecular FormulaC23H16F3NO3
Molecular Weight411.38 g/mol
Exact Mass411.11
IUPAC Name3-[[2-phenyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2c(-c3ccccc3)cc3cc(OC(F)(F)F)ccc32)c1
InChIInChI=1S/C23H16F3NO3/c24-23(25,26)30-19-9-10-20-18(12-19)13-21(16-6-2-1-3-7-16)27(20)14-15-5-4-8-17(11-15)22(28)29/h1-13H,14H2,(H,28,29)
InChIKeyUJVBTDXOIWNAAC-UHFFFAOYSA-N
XLogP5.95
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate
CID 67684782
methyl 3-[[5-methoxy-2-(3-methoxyphenyl)indol-1-yl]methyl]benzoate
CID 67685081
3-[[2-(furan-2-yl)-5-methoxyindol-1-yl]methyl]benzoic acid
CID 67684562
methyl 3-[[2-(2-fluorophenyl)-5-methoxyindol-1-yl]methyl]benzoate
CID 67685235
5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
CID 141247478
methyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate
CID 67684489
3-[2-[4-(trifluoromethoxy)phenyl]benzo[e]indol-3-yl]benzoic acid
CID 59214608
3-[2-hydroxy-4-(trifluoromethoxy)phenyl]benzoic acid
CID 171115617
3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 146562863
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
CID 56670245
3-[(2-aminobenzimidazol-1-yl)methyl]benzoic acid
CID 82358949

Frequently Asked Questions

What is the IUPAC name of 3-[[2-phenyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-phenyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoic acid (CID 67684519) is 3-[[2-phenyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-phenyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-phenyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2c(-c3ccccc3)cc3cc(OC(F)(F)F)ccc32)c1.
What is the InChIKey of 3-[[2-phenyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoic acid?
The InChIKey is UJVBTDXOIWNAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO3/c24-23(25,26)30-19-9-10-20-18(12-19)13-21(16-6-2-1-3-7-16)27(20)14-15-5-4-8-17(11-15)22(28)29/h1-13H,14H2,(H,28,29).
What are the key properties of 3-[[2-phenyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoic acid?
3-[[2-phenyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoic acid has a molecular weight of 411.38 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-phenyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 67684519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).