ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate

C22H19FN2O3S — CID 69097181

About ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 69097181) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 69097181
• Molecular Formula: C22H19FN2O3S
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.11
• IUPAC Name: ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc(Cc2c(-c3ccccc3)[nH]c3cc(OC)c(F)cc23)n1
• InChI: InChI=1S/C22H19FN2O3S/c1-3-28-22(26)18-12-29-20(24-18)10-15-14-9-16(23)19(27-2)11-17(14)25-21(15)13-7-5-4-6-8-13/h4-9,11-12,25H,3,10H2,1-2H3
• InChIKey: AJIROEOBYGVPCO-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 64.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate (CID 69097181) is ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Cc2c(-c3ccccc3)[nH]c3cc(OC)c(F)cc23)n1.

What is the InChIKey of ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate?

The InChIKey is AJIROEOBYGVPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-3-28-22(26)18-12-29-20(24-18)10-15-14-9-16(23)19(27-2)11-17(14)25-21(15)13-7-5-4-6-8-13/h4-9,11-12,25H,3,10H2,1-2H3.

What are the key properties of ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate?

ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 69097181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).