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

C34H35N5O6S — CID 67443973

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

1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-4-(propylaminomethyl)phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile (PubChem CID 67443973) has the molecular formula C34H35N5O6S and a molecular weight of 641.75 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-4-(propylaminomethyl)phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-4-(propylaminomethyl)phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile
• PubChem CID: 67443973
• Molecular Formula: C34H35N5O6S
• Molecular Weight: 641.75 g/mol
• Exact Mass: 641.23
• IUPAC Name: 1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-4-(propylaminomethyl)phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile
• SMILES: CCCNCc1ccc(C2(N3CCCC3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C#N)cc32)c(OC)c1
• InChI: InChI=1S/C34H35N5O6S/c1-4-15-36-22-24-7-13-27(31(20-24)44-3)34(38-17-5-6-30(38)32-37-16-18-45-32)28-19-23(21-35)8-14-29(28)39(33(34)40)46(41,42)26-11-9-25(43-2)10-12-26/h7-14,16,18-20,30,36H,4-6,15,17,22H2,1-3H3
• InChIKey: PKBLXLJTRBMGCF-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 138.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.75
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-4-(propylaminomethyl)phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile (CID 67443973) is 1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-4-(propylaminomethyl)phenyl]-3-[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-4-(propylaminomethyl)phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile?

The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-4-(propylaminomethyl)phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile is CCCNCc1ccc(C2(N3CCCC3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C#N)cc32)c(OC)c1.

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

The InChIKey is PKBLXLJTRBMGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O6S/c1-4-15-36-22-24-7-13-27(31(20-24)44-3)34(38-17-5-6-30(38)32-37-16-18-45-32)28-19-23(21-35)8-14-29(28)39(33(34)40)46(41,42)26-11-9-25(43-2)10-12-26/h7-14,16,18-20,30,36H,4-6,15,17,22H2,1-3H3.

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

1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-4-(propylaminomethyl)phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile has a molecular weight of 641.75 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-4-(propylaminomethyl)phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile is sourced from PubChem (CID 67443973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).