5-chloro-1-(4-ethylphenyl)sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one

C36H40ClN5O5S — CID 67445216

About 5-chloro-1-(4-ethylphenyl)sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one

5-chloro-1-(4-ethylphenyl)sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (PubChem CID 67445216) has the molecular formula C36H40ClN5O5S and a molecular weight of 690.27 g/mol. Its IUPAC name is 5-chloro-1-(4-ethylphenyl)sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.

Molecular Properties

• Compound Name: 5-chloro-1-(4-ethylphenyl)sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
• PubChem CID: 67445216
• Molecular Formula: C36H40ClN5O5S
• Molecular Weight: 690.27 g/mol
• Exact Mass: 689.24
• IUPAC Name: 5-chloro-1-(4-ethylphenyl)sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
• SMILES: CCc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN4CCN(C)CC4)ccc3OC)(N3CCCC3c3ncco3)c3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C36H40ClN5O5S/c1-4-25-7-11-28(12-8-25)48(44,45)42-31-13-10-27(37)23-29(31)36(35(42)43,41-16-5-6-32(41)34-38-15-21-47-34)30-22-26(9-14-33(30)46-3)24-40-19-17-39(2)18-20-40/h7-15,21-23,32H,4-6,16-20,24H2,1-3H3
• InChIKey: GEXHKQCTBNGXTQ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 99.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.27
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-ethylphenyl)sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

The IUPAC name of 5-chloro-1-(4-ethylphenyl)sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (CID 67445216) is 5-chloro-1-(4-ethylphenyl)sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.

What is the SMILES notation for 5-chloro-1-(4-ethylphenyl)sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

The canonical SMILES for 5-chloro-1-(4-ethylphenyl)sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is CCc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN4CCN(C)CC4)ccc3OC)(N3CCCC3c3ncco3)c3cc(Cl)ccc32)cc1.

What is the InChIKey of 5-chloro-1-(4-ethylphenyl)sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

The InChIKey is GEXHKQCTBNGXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN5O5S/c1-4-25-7-11-28(12-8-25)48(44,45)42-31-13-10-27(37)23-29(31)36(35(42)43,41-16-5-6-32(41)34-38-15-21-47-34)30-22-26(9-14-33(30)46-3)24-40-19-17-39(2)18-20-40/h7-15,21-23,32H,4-6,16-20,24H2,1-3H3.

What are the key properties of 5-chloro-1-(4-ethylphenyl)sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

5-chloro-1-(4-ethylphenyl)sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one has a molecular weight of 690.27 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-(4-ethylphenyl)sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is sourced from PubChem (CID 67445216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).