5-chloro-3-[(2S,4R)-4-hydroxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonylindol-2-one

C35H38ClN5O7S — CID 67444325

About 5-chloro-3-[(2S,4R)-4-hydroxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonylindol-2-one

5-chloro-3-[(2S,4R)-4-hydroxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonylindol-2-one (PubChem CID 67444325) has the molecular formula C35H38ClN5O7S and a molecular weight of 708.24 g/mol. Its IUPAC name is 5-chloro-3-[(2S,4R)-4-hydroxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonylindol-2-one.

Molecular Properties

• Compound Name: 5-chloro-3-[(2S,4R)-4-hydroxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonylindol-2-one
• PubChem CID: 67444325
• Molecular Formula: C35H38ClN5O7S
• Molecular Weight: 708.24 g/mol
• Exact Mass: 707.22
• IUPAC Name: 5-chloro-3-[(2S,4R)-4-hydroxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonylindol-2-one
• SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(c3ccc(CN4CCN(C)CC4)cc3OC)(N3C[C@H](O)C[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C35H38ClN5O7S/c1-38-13-15-39(16-14-38)21-23-4-10-28(32(18-23)47-3)35(40-22-25(42)20-31(40)33-37-12-17-48-33)29-19-24(36)5-11-30(29)41(34(35)43)49(44,45)27-8-6-26(46-2)7-9-27/h4-12,17-19,25,31,42H,13-16,20-22H2,1-3H3/t25-,31+,35?/m1/s1
• InChIKey: GEUSAZFUGOJRRR-DAIAQJPBSA-N
• XLogP: 3.88
• TPSA: 128.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.24
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2S,4R)-4-hydroxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonylindol-2-one?

The IUPAC name of 5-chloro-3-[(2S,4R)-4-hydroxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonylindol-2-one (CID 67444325) is 5-chloro-3-[(2S,4R)-4-hydroxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonylindol-2-one.

What is the SMILES notation for 5-chloro-3-[(2S,4R)-4-hydroxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonylindol-2-one?

The canonical SMILES for 5-chloro-3-[(2S,4R)-4-hydroxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonylindol-2-one is COc1ccc(S(=O)(=O)N2C(=O)C(c3ccc(CN4CCN(C)CC4)cc3OC)(N3C[C@H](O)C[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1.

What is the InChIKey of 5-chloro-3-[(2S,4R)-4-hydroxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonylindol-2-one?

The InChIKey is GEUSAZFUGOJRRR-DAIAQJPBSA-N. The full InChI is InChI=1S/C35H38ClN5O7S/c1-38-13-15-39(16-14-38)21-23-4-10-28(32(18-23)47-3)35(40-22-25(42)20-31(40)33-37-12-17-48-33)29-19-24(36)5-11-30(29)41(34(35)43)49(44,45)27-8-6-26(46-2)7-9-27/h4-12,17-19,25,31,42H,13-16,20-22H2,1-3H3/t25-,31+,35?/m1/s1.

What are the key properties of 5-chloro-3-[(2S,4R)-4-hydroxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonylindol-2-one?

5-chloro-3-[(2S,4R)-4-hydroxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonylindol-2-one has a molecular weight of 708.24 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[(2S,4R)-4-hydroxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonylindol-2-one is sourced from PubChem (CID 67444325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).