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

C23H18FN3O2S — CID 68757053

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

ethyl 2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 68757053) has the molecular formula C23H18FN3O2S and a molecular weight of 419.48 g/mol. Its IUPAC name is ethyl 2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 68757053
• Molecular Formula: C23H18FN3O2S
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.11
• IUPAC Name: ethyl 2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(-c2ccc3c(c2)c(C#N)cn3Cc2ccc(F)cc2)nc1C
• InChI: InChI=1S/C23H18FN3O2S/c1-3-29-23(28)21-14(2)26-22(30-21)16-6-9-20-19(10-16)17(11-25)13-27(20)12-15-4-7-18(24)8-5-15/h4-10,13H,3,12H2,1-2H3
• InChIKey: UWCSPGALYAWJIJ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 67.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 68757053) is ethyl 2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc3c(c2)c(C#N)cn3Cc2ccc(F)cc2)nc1C.

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

The InChIKey is UWCSPGALYAWJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2S/c1-3-29-23(28)21-14(2)26-22(30-21)16-6-9-20-19(10-16)17(11-25)13-27(20)12-15-4-7-18(24)8-5-15/h4-10,13H,3,12H2,1-2H3.

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

ethyl 2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 5.31, 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-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 68757053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).