ethyl 1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carboxylate

C22H17F3N2O2S — CID 58307090

IUPACethyl 1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)cc2ccn(Cc3csc(-c4ccccc4)n3)c12
InChIInChI=1S/C22H17F3N2O2S/c1-2-29-21(28)18-11-16(22(23,24)25)10-15-8-9-27(19(15)18)12-17-13-30-20(26-17)14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3
InChIKeyOWPNSVUEOUBWJL-UHFFFAOYSA-N
MW430.45 g/mol
LogP6.01
Rot. Bonds5

About ethyl 1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carboxylate

ethyl 1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carboxylate (PubChem CID 58307090) has the molecular formula C22H17F3N2O2S and a molecular weight of 430.45 g/mol. Its IUPAC name is ethyl 1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carboxylate
PubChem CID58307090
Molecular FormulaC22H17F3N2O2S
Molecular Weight430.45 g/mol
Exact Mass430.10
IUPAC Nameethyl 1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)cc2ccn(Cc3csc(-c4ccccc4)n3)c12
InChIInChI=1S/C22H17F3N2O2S/c1-2-29-21(28)18-11-16(22(23,24)25)10-15-8-9-27(19(15)18)12-17-13-30-20(26-17)14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3
InChIKeyOWPNSVUEOUBWJL-UHFFFAOYSA-N
XLogP6.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carboxylate?
The IUPAC name of ethyl 1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carboxylate (CID 58307090) is ethyl 1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carboxylate.
What is the SMILES notation for ethyl 1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carboxylate?
The canonical SMILES for ethyl 1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carboxylate is CCOC(=O)c1cc(C(F)(F)F)cc2ccn(Cc3csc(-c4ccccc4)n3)c12.
What is the InChIKey of ethyl 1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carboxylate?
The InChIKey is OWPNSVUEOUBWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2S/c1-2-29-21(28)18-11-16(22(23,24)25)10-15-8-9-27(19(15)18)12-17-13-30-20(26-17)14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3.
What are the key properties of ethyl 1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carboxylate?
ethyl 1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carboxylate has a molecular weight of 430.45 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carboxylate is sourced from PubChem (CID 58307090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).