3-[5-(diethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile

C35H37N5O6S — CID 67443173

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

3-[5-(diethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile (PubChem CID 67443173) has the molecular formula C35H37N5O6S and a molecular weight of 655.78 g/mol. Its IUPAC name is 3-[5-(diethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[5-(diethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile
• PubChem CID: 67443173
• Molecular Formula: C35H37N5O6S
• Molecular Weight: 655.78 g/mol
• Exact Mass: 655.25
• IUPAC Name: 3-[5-(diethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile
• SMILES: CCN(CC)Cc1ccc(OC)c(C2(N3CCC[C@H]3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C#N)cc32)c1
• InChI: InChI=1S/C35H37N5O6S/c1-5-38(6-2)23-25-10-16-32(45-4)29(21-25)35(39-18-7-8-31(39)33-37-17-19-46-33)28-20-24(22-36)9-15-30(28)40(34(35)41)47(42,43)27-13-11-26(44-3)12-14-27/h9-17,19-21,31H,5-8,18,23H2,1-4H3/t31-,35?/m0/s1
• InChIKey: LYYYILPPHXVHMF-MWGAKABSSA-N
• XLogP: 5.22
• TPSA: 129.21 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.78
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[5-(diethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile (CID 67443173) is 3-[5-(diethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile.

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

The canonical SMILES for 3-[5-(diethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile is CCN(CC)Cc1ccc(OC)c(C2(N3CCC[C@H]3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C#N)cc32)c1.

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

The InChIKey is LYYYILPPHXVHMF-MWGAKABSSA-N. The full InChI is InChI=1S/C35H37N5O6S/c1-5-38(6-2)23-25-10-16-32(45-4)29(21-25)35(39-18-7-8-31(39)33-37-17-19-46-33)28-20-24(22-36)9-15-30(28)40(34(35)41)47(42,43)27-13-11-26(44-3)12-14-27/h9-17,19-21,31H,5-8,18,23H2,1-4H3/t31-,35?/m0/s1.

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

3-[5-(diethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile has a molecular weight of 655.78 g/mol, XLogP of 5.22, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(diethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile is sourced from PubChem (CID 67443173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).