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)sulfonyl-2-oxoindole-5-carbonitrile

C36H38N6O7S — CID 67445859

About 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)sulfonyl-2-oxoindole-5-carbonitrile

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)sulfonyl-2-oxoindole-5-carbonitrile (PubChem CID 67445859) has the molecular formula C36H38N6O7S and a molecular weight of 698.80 g/mol. Its IUPAC name is 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)sulfonyl-2-oxoindole-5-carbonitrile.

Molecular Properties

• Compound Name: 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)sulfonyl-2-oxoindole-5-carbonitrile
• PubChem CID: 67445859
• Molecular Formula: C36H38N6O7S
• Molecular Weight: 698.80 g/mol
• Exact Mass: 698.25
• IUPAC Name: 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)sulfonyl-2-oxoindole-5-carbonitrile
• SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(c3ccc(CN4CCN(C)CC4)cc3OC)(N3C[C@H](O)C[C@H]3c3ncco3)c3cc(C#N)ccc32)cc1
• InChI: InChI=1S/C36H38N6O7S/c1-39-13-15-40(16-14-39)22-25-4-10-29(33(19-25)48-3)36(41-23-26(43)20-32(41)34-38-12-17-49-34)30-18-24(21-37)5-11-31(30)42(35(36)44)50(45,46)28-8-6-27(47-2)7-9-28/h4-12,17-19,26,32,43H,13-16,20,22-23H2,1-3H3/t26-,32+,36?/m1/s1
• InChIKey: APOAMYUCTNNHTM-HRNDKKHRSA-N
• XLogP: 3.10
• TPSA: 152.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.80
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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)sulfonyl-2-oxoindole-5-carbonitrile?

The IUPAC name of 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)sulfonyl-2-oxoindole-5-carbonitrile (CID 67445859) is 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)sulfonyl-2-oxoindole-5-carbonitrile.

What is the SMILES notation for 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)sulfonyl-2-oxoindole-5-carbonitrile?

The canonical SMILES for 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)sulfonyl-2-oxoindole-5-carbonitrile is COc1ccc(S(=O)(=O)N2C(=O)C(c3ccc(CN4CCN(C)CC4)cc3OC)(N3C[C@H](O)C[C@H]3c3ncco3)c3cc(C#N)ccc32)cc1.

What is the InChIKey of 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)sulfonyl-2-oxoindole-5-carbonitrile?

The InChIKey is APOAMYUCTNNHTM-HRNDKKHRSA-N. The full InChI is InChI=1S/C36H38N6O7S/c1-39-13-15-40(16-14-39)22-25-4-10-29(33(19-25)48-3)36(41-23-26(43)20-32(41)34-38-12-17-49-34)30-18-24(21-37)5-11-31(30)42(35(36)44)50(45,46)28-8-6-27(47-2)7-9-28/h4-12,17-19,26,32,43H,13-16,20,22-23H2,1-3H3/t26-,32+,36?/m1/s1.

What are the key properties of 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)sulfonyl-2-oxoindole-5-carbonitrile?

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)sulfonyl-2-oxoindole-5-carbonitrile has a molecular weight of 698.80 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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)sulfonyl-2-oxoindole-5-carbonitrile is sourced from PubChem (CID 67445859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).