ethyl 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate

C24H22ClFN2O4S2 — CID 166140355

About ethyl 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate

ethyl 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate (PubChem CID 166140355) has the molecular formula C24H22ClFN2O4S2 and a molecular weight of 521.04 g/mol. Its IUPAC name is ethyl 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
• PubChem CID: 166140355
• Molecular Formula: C24H22ClFN2O4S2
• Molecular Weight: 521.04 g/mol
• Exact Mass: 520.07
• IUPAC Name: ethyl 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2c(C(C)c3cnc(Cl)s3)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C24H22ClFN2O4S2/c1-4-32-23(29)22-20(14-8-9-15(18(26)10-14)12-34(3,30)31)17-7-5-6-16(21(17)28-22)13(2)19-11-27-24(25)33-19/h5-11,13,28H,4,12H2,1-3H3
• InChIKey: JYQSLPGMRLZZPY-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 89.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.04
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?

The IUPAC name of ethyl 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate (CID 166140355) is ethyl 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(C(C)c3cnc(Cl)s3)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1.

What is the InChIKey of ethyl 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?

The InChIKey is JYQSLPGMRLZZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O4S2/c1-4-32-23(29)22-20(14-8-9-15(18(26)10-14)12-34(3,30)31)17-7-5-6-16(21(17)28-22)13(2)19-11-27-24(25)33-19/h5-11,13,28H,4,12H2,1-3H3.

What are the key properties of ethyl 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?

ethyl 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate has a molecular weight of 521.04 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 166140355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).