ethyl 2-[3-cyano-1-(3,3,3-trifluoropropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate

C19H16F3N3O2S — CID 68752990

About ethyl 2-[3-cyano-1-(3,3,3-trifluoropropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-cyano-1-(3,3,3-trifluoropropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 68752990) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is ethyl 2-[3-cyano-1-(3,3,3-trifluoropropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-cyano-1-(3,3,3-trifluoropropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 68752990
• Molecular Formula: C19H16F3N3O2S
• Molecular Weight: 407.42 g/mol
• Exact Mass: 407.09
• IUPAC Name: ethyl 2-[3-cyano-1-(3,3,3-trifluoropropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(-c2ccc3c(c2)c(C#N)cn3CCC(F)(F)F)nc1C
• InChI: InChI=1S/C19H16F3N3O2S/c1-3-27-18(26)16-11(2)24-17(28-16)12-4-5-15-14(8-12)13(9-23)10-25(15)7-6-19(20,21)22/h4-5,8,10H,3,6-7H2,1-2H3
• InChIKey: NSNQVPWCMZFAEZ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 67.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.42
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-1-(3,3,3-trifluoropropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[3-cyano-1-(3,3,3-trifluoropropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 68752990) is ethyl 2-[3-cyano-1-(3,3,3-trifluoropropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[3-cyano-1-(3,3,3-trifluoropropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[3-cyano-1-(3,3,3-trifluoropropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc3c(c2)c(C#N)cn3CCC(F)(F)F)nc1C.

What is the InChIKey of ethyl 2-[3-cyano-1-(3,3,3-trifluoropropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is NSNQVPWCMZFAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c1-3-27-18(26)16-11(2)24-17(28-16)12-4-5-15-14(8-12)13(9-23)10-25(15)7-6-19(20,21)22/h4-5,8,10H,3,6-7H2,1-2H3.

What are the key properties of ethyl 2-[3-cyano-1-(3,3,3-trifluoropropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[3-cyano-1-(3,3,3-trifluoropropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-cyano-1-(3,3,3-trifluoropropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 68752990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).