2-[1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid

C28H24F3NO4 — CID 10163714

IUPAC2-[1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
SMILESCC(C)(C)c1ccc(Cn2cc(C(=O)C(=O)O)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C28H24F3NO4/c1-27(2,3)20-9-4-17(5-10-20)15-32-16-23(25(33)26(34)35)22-14-19(8-13-24(22)32)18-6-11-21(12-7-18)36-28(29,30)31/h4-14,16H,15H2,1-3H3,(H,34,35)
InChIKeyBFJZNWKPOQNATN-UHFFFAOYSA-N
MW495.50 g/mol
LogP6.82
Rot. Bonds6

About 2-[1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid

2-[1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid (PubChem CID 10163714) has the molecular formula C28H24F3NO4 and a molecular weight of 495.50 g/mol. Its IUPAC name is 2-[1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
PubChem CID10163714
Molecular FormulaC28H24F3NO4
Molecular Weight495.50 g/mol
Exact Mass495.17
IUPAC Name2-[1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
SMILESCC(C)(C)c1ccc(Cn2cc(C(=O)C(=O)O)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C28H24F3NO4/c1-27(2,3)20-9-4-17(5-10-20)15-32-16-23(25(33)26(34)35)22-14-19(8-13-24(22)32)18-6-11-21(12-7-18)36-28(29,30)31/h4-14,16H,15H2,1-3H3,(H,34,35)
InChIKeyBFJZNWKPOQNATN-UHFFFAOYSA-N
XLogP6.82
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid (CID 10163714) is 2-[1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid is CC(C)(C)c1ccc(Cn2cc(C(=O)C(=O)O)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1.
What is the InChIKey of 2-[1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid?
The InChIKey is BFJZNWKPOQNATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO4/c1-27(2,3)20-9-4-17(5-10-20)15-32-16-23(25(33)26(34)35)22-14-19(8-13-24(22)32)18-6-11-21(12-7-18)36-28(29,30)31/h4-14,16H,15H2,1-3H3,(H,34,35).
What are the key properties of 2-[1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid?
2-[1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid has a molecular weight of 495.50 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 10163714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).