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

C23H17F2N3O2S — CID 68754828

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

ethyl 2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 68754828) has the molecular formula C23H17F2N3O2S and a molecular weight of 437.47 g/mol. Its IUPAC name is ethyl 2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 68754828
• Molecular Formula: C23H17F2N3O2S
• Molecular Weight: 437.47 g/mol
• Exact Mass: 437.10
• IUPAC Name: ethyl 2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(-c2ccc3c(c2)c(C#N)cn3Cc2ccc(F)cc2F)nc1C
• InChI: InChI=1S/C23H17F2N3O2S/c1-3-30-23(29)21-13(2)27-22(31-21)14-5-7-20-18(8-14)16(10-26)12-28(20)11-15-4-6-17(24)9-19(15)25/h4-9,12H,3,11H2,1-2H3
• InChIKey: BAAFHHSXWPTOCU-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 67.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.47
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 68754828) is ethyl 2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc3c(c2)c(C#N)cn3Cc2ccc(F)cc2F)nc1C.

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

The InChIKey is BAAFHHSXWPTOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O2S/c1-3-30-23(29)21-13(2)27-22(31-21)14-5-7-20-18(8-14)16(10-26)12-28(20)11-15-4-6-17(24)9-19(15)25/h4-9,12H,3,11H2,1-2H3.

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

ethyl 2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 437.47 g/mol, XLogP of 5.45, 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-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 68754828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).