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

C24H20BrF3N2O2S — CID 22676738

IUPACtert-butyl 3-(5-bromo-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2ncc(Br)s2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H20BrF3N2O2S/c1-23(2,3)32-22(31)20-19(21-29-12-18(25)33-21)16-9-4-5-10-17(16)30(20)13-14-7-6-8-15(11-14)24(26,27)28/h4-12H,13H2,1-3H3
InChIKeyRODBKIHRJKVRIA-UHFFFAOYSA-N
MW537.40 g/mol
LogP7.55
Rot. Bonds4

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

tert-butyl 3-(5-bromo-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (PubChem CID 22676738) has the molecular formula C24H20BrF3N2O2S and a molecular weight of 537.40 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
PubChem CID22676738
Molecular FormulaC24H20BrF3N2O2S
Molecular Weight537.40 g/mol
Exact Mass536.04
IUPAC Nametert-butyl 3-(5-bromo-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2ncc(Br)s2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H20BrF3N2O2S/c1-23(2,3)32-22(31)20-19(21-29-12-18(25)33-21)16-9-4-5-10-17(16)30(20)13-14-7-6-8-15(11-14)24(26,27)28/h4-12H,13H2,1-3H3
InChIKeyRODBKIHRJKVRIA-UHFFFAOYSA-N
XLogP7.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.40
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 22676792
Ethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 22676831
Ethyl 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 59066191
3-(5-Acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 59066206
Ethyl 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 59066216
Ethyl 5-trifluoromethyl-1-[(thiazol-2-yl)]methyl-1H-indole-2-carboxylate
CID 66888728
Ethyl 5-fluoro-1-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2-carboxylate
CID 68716972
1-(1,3-Thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 68737145

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The IUPAC name of tert-butyl 3-(5-bromo-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (CID 22676738) is tert-butyl 3-(5-bromo-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-bromo-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The canonical SMILES for tert-butyl 3-(5-bromo-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is CC(C)(C)OC(=O)c1c(-c2ncc(Br)s2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 3-(5-bromo-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The InChIKey is RODBKIHRJKVRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF3N2O2S/c1-23(2,3)32-22(31)20-19(21-29-12-18(25)33-21)16-9-4-5-10-17(16)30(20)13-14-7-6-8-15(11-14)24(26,27)28/h4-12H,13H2,1-3H3.
What are the key properties of tert-butyl 3-(5-bromo-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
tert-butyl 3-(5-bromo-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate has a molecular weight of 537.40 g/mol, XLogP of 7.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is sourced from PubChem (CID 22676738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).