2-[1-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid

C28H24F3NO3 — CID 150721720

IUPAC2-[1-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid
SMILESCC(C)(C)c1ccc(Cn2c(-c3ccc(C(F)(F)F)cc3)c(C(=O)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C28H24F3NO3/c1-27(2,3)19-12-8-17(9-13-19)16-32-22-7-5-4-6-21(22)23(25(33)26(34)35)24(32)18-10-14-20(15-11-18)28(29,30)31/h4-15H,16H2,1-3H3,(H,34,35)
InChIKeyJPZOEFWZAWNJJS-UHFFFAOYSA-N
MW479.50 g/mol
LogP6.94
Rot. Bonds5

About 2-[1-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid

2-[1-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid (PubChem CID 150721720) has the molecular formula C28H24F3NO3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-[1-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid
PubChem CID150721720
Molecular FormulaC28H24F3NO3
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name2-[1-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid
SMILESCC(C)(C)c1ccc(Cn2c(-c3ccc(C(F)(F)F)cc3)c(C(=O)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C28H24F3NO3/c1-27(2,3)19-12-8-17(9-13-19)16-32-22-7-5-4-6-21(22)23(25(33)26(34)35)24(32)18-10-14-20(15-11-18)28(29,30)31/h4-15H,16H2,1-3H3,(H,34,35)
InChIKeyJPZOEFWZAWNJJS-UHFFFAOYSA-N
XLogP6.94
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]indol-3-yl]-phenylmethanone
CID 138971434
9-[(4-tert-butylphenyl)methyl]carbazole
CID 154964214
1-[1-benzyl-2-(4-fluorophenyl)indol-3-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one
CID 164889710
(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 87585696
3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole;2,2,2-trifluoroacetic acid
CID 87832532
9-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-3-amine
CID 102259553
1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-3-bromoindole
CID 162539599
1-benzyl-3-[4-(1-benzyl-2-phenylindol-3-yl)phenyl]-2-phenylindole
CID 86235085
3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 83969302
1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole
CID 162539598
3-chloro-1-methyl-2-[4-(trifluoromethyl)phenyl]indole
CID 45113670
2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone
CID 4022529

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid (CID 150721720) is 2-[1-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid is CC(C)(C)c1ccc(Cn2c(-c3ccc(C(F)(F)F)cc3)c(C(=O)C(=O)O)c3ccccc32)cc1.
What is the InChIKey of 2-[1-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid?
The InChIKey is JPZOEFWZAWNJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO3/c1-27(2,3)19-12-8-17(9-13-19)16-32-22-7-5-4-6-21(22)23(25(33)26(34)35)24(32)18-10-14-20(15-11-18)28(29,30)31/h4-15H,16H2,1-3H3,(H,34,35).
What are the key properties of 2-[1-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid?
2-[1-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid has a molecular weight of 479.50 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 150721720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).