5-chloro-3-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenyl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one

C36H39ClFN5O6S — CID 67444758

About 5-chloro-3-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenyl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one

5-chloro-3-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenyl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (PubChem CID 67444758) has the molecular formula C36H39ClFN5O6S and a molecular weight of 724.25 g/mol. Its IUPAC name is 5-chloro-3-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenyl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.

Molecular Properties

• Compound Name: 5-chloro-3-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenyl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
• PubChem CID: 67444758
• Molecular Formula: C36H39ClFN5O6S
• Molecular Weight: 724.25 g/mol
• Exact Mass: 723.23
• IUPAC Name: 5-chloro-3-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenyl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
• SMILES: CCN1CCN(Cc2ccc(C3(N4CCC[C@H]4c4ncco4)C(=O)N(S(=O)(=O)c4ccc(OC)cc4)c4cc(F)c(Cl)cc43)c(OC)c2)CC1
• InChI: InChI=1S/C36H39ClFN5O6S/c1-4-40-15-17-41(18-16-40)23-24-7-12-27(33(20-24)48-3)36(42-14-5-6-31(42)34-39-13-19-49-34)28-21-29(37)30(38)22-32(28)43(35(36)44)50(45,46)26-10-8-25(47-2)9-11-26/h7-13,19-22,31H,4-6,14-18,23H2,1-3H3/t31-,36?/m0/s1
• InChIKey: JMUPTVYRAAVDGS-BRKUKBBPSA-N
• XLogP: 5.44
• TPSA: 108.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.25
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenyl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

The IUPAC name of 5-chloro-3-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenyl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (CID 67444758) is 5-chloro-3-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenyl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.

What is the SMILES notation for 5-chloro-3-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenyl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

The canonical SMILES for 5-chloro-3-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenyl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is CCN1CCN(Cc2ccc(C3(N4CCC[C@H]4c4ncco4)C(=O)N(S(=O)(=O)c4ccc(OC)cc4)c4cc(F)c(Cl)cc43)c(OC)c2)CC1.

What is the InChIKey of 5-chloro-3-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenyl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

The InChIKey is JMUPTVYRAAVDGS-BRKUKBBPSA-N. The full InChI is InChI=1S/C36H39ClFN5O6S/c1-4-40-15-17-41(18-16-40)23-24-7-12-27(33(20-24)48-3)36(42-14-5-6-31(42)34-39-13-19-49-34)28-21-29(37)30(38)22-32(28)43(35(36)44)50(45,46)26-10-8-25(47-2)9-11-26/h7-13,19-22,31H,4-6,14-18,23H2,1-3H3/t31-,36?/m0/s1.

What are the key properties of 5-chloro-3-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenyl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

5-chloro-3-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenyl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one has a molecular weight of 724.25 g/mol, XLogP of 5.44, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenyl]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is sourced from PubChem (CID 67444758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).