1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile

C35H36N6O6S — CID 67444796

About 1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile

1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile (PubChem CID 67444796) has the molecular formula C35H36N6O6S and a molecular weight of 668.78 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile
• PubChem CID: 67444796
• Molecular Formula: C35H36N6O6S
• Molecular Weight: 668.78 g/mol
• Exact Mass: 668.24
• IUPAC Name: 1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile
• SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN4CCNCC4)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(C#N)ccc32)cc1
• InChI: InChI=1S/C35H36N6O6S/c1-45-26-7-9-27(10-8-26)48(43,44)41-30-11-5-24(22-36)20-28(30)35(34(41)42,40-16-3-4-31(40)33-38-15-19-47-33)29-21-25(6-12-32(29)46-2)23-39-17-13-37-14-18-39/h5-12,15,19-21,31,37H,3-4,13-14,16-18,23H2,1-2H3/t31-,35?/m0/s1
• InChIKey: HEHBWIGDHWMJGV-MWGAKABSSA-N
• XLogP: 3.78
• TPSA: 141.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.78
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile?

The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile (CID 67444796) is 1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile.

What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile?

The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN4CCNCC4)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(C#N)ccc32)cc1.

What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile?

The InChIKey is HEHBWIGDHWMJGV-MWGAKABSSA-N. The full InChI is InChI=1S/C35H36N6O6S/c1-45-26-7-9-27(10-8-26)48(43,44)41-30-11-5-24(22-36)20-28(30)35(34(41)42,40-16-3-4-31(40)33-38-15-19-47-33)29-21-25(6-12-32(29)46-2)23-39-17-13-37-14-18-39/h5-12,15,19-21,31,37H,3-4,13-14,16-18,23H2,1-2H3/t31-,35?/m0/s1.

What are the key properties of 1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile?

1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile has a molecular weight of 668.78 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile is sourced from PubChem (CID 67444796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).