tert-butyl 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate

C26H23F3N2O3S — CID 22676792

IUPACtert-butyl 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
SMILESCC(=O)c1cnc(-c2c(C(=O)OC(C)(C)C)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)s1
InChIInChI=1S/C26H23F3N2O3S/c1-15(32)20-13-30-23(35-20)21-18-10-5-6-11-19(18)31(22(21)24(33)34-25(2,3)4)14-16-8-7-9-17(12-16)26(27,28)29/h5-13H,14H2,1-4H3
InChIKeyMUTZLFHADSUZKV-UHFFFAOYSA-N
MW500.54 g/mol
LogP6.99
Rot. Bonds5

About tert-butyl 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate

tert-butyl 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (PubChem CID 22676792) has the molecular formula C26H23F3N2O3S and a molecular weight of 500.54 g/mol. Its IUPAC name is tert-butyl 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
PubChem CID22676792
Molecular FormulaC26H23F3N2O3S
Molecular Weight500.54 g/mol
Exact Mass500.14
IUPAC Nametert-butyl 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
SMILESCC(=O)c1cnc(-c2c(C(=O)OC(C)(C)C)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)s1
InChIInChI=1S/C26H23F3N2O3S/c1-15(32)20-13-30-23(35-20)21-18-10-5-6-11-19(18)31(22(21)24(33)34-25(2,3)4)14-16-8-7-9-17(12-16)26(27,28)29/h5-13H,14H2,1-4H3
InChIKeyMUTZLFHADSUZKV-UHFFFAOYSA-N
XLogP6.99
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-acetylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic Acid
CID 10114329
1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-3-carboxylic Acid
CID 11633054
1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-5-carboxylic Acid
CID 11718626
Ethyl 5-fluoro-1-[(1,3-thiazol-2-yl)methyl]-1H-indole-2-carboxylate
CID 15978861
Ethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoroindole-2-carboxylate
CID 15978986
Ethyl 5-fluoro-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2-carboxylate
CID 15979102
Tert-butyl 3-(5-bromo-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 22676738
Ethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 22676831
3-[[Methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]-1-phenylindole-5-carboxylic acid
CID 25257355
1-[[2-fluoro-5-(1,3-thiazol-2-yl)phenyl]methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58240882
Ethyl 1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carboxylate
CID 58307090
Ethyl 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 59066191

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The IUPAC name of tert-butyl 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (CID 22676792) is tert-butyl 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The canonical SMILES for tert-butyl 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is CC(=O)c1cnc(-c2c(C(=O)OC(C)(C)C)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)s1.
What is the InChIKey of tert-butyl 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The InChIKey is MUTZLFHADSUZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O3S/c1-15(32)20-13-30-23(35-20)21-18-10-5-6-11-19(18)31(22(21)24(33)34-25(2,3)4)14-16-8-7-9-17(12-16)26(27,28)29/h5-13H,14H2,1-4H3.
What are the key properties of tert-butyl 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
tert-butyl 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate has a molecular weight of 500.54 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is sourced from PubChem (CID 22676792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).