3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile

C₂₅H₂₅N₅O₂S — CID 118685768

About 3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile

3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 118685768) has the molecular formula C₂₅H₂₅N₅O₂S and a molecular weight of 459.58 g/mol. Its IUPAC name is 3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
• PubChem CID: 118685768
• Molecular Formula: C₂₅H₂₅N₅O₂S
• Molecular Weight: 459.58 g/mol
• Exact Mass: 459.17
• IUPAC Name: 3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
• SMILES: CC1CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)Cc1cccc(C#N)c1
• InChI: InChI=1S/C25H25N5O2S/c1-18-9-21(16-30(18)33(31,32)17-20-4-2-3-19(10-20)12-26)15-29-8-7-23-11-22(5-6-25(23)29)24-13-27-28-14-24/h2-8,10-11,13-14,18,21H,9,15-17H2,1H3,(H,27,28)
• InChIKey: ILCJGWGYXGHVDU-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 94.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.58
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?

The IUPAC name of 3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile (CID 118685768) is 3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile.

What is the SMILES notation for 3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?

The canonical SMILES for 3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile is CC1CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)Cc1cccc(C#N)c1.

What is the InChIKey of 3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?

The InChIKey is ILCJGWGYXGHVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-18-9-21(16-30(18)33(31,32)17-20-4-2-3-19(10-20)12-26)15-29-8-7-23-11-22(5-6-25(23)29)24-13-27-28-14-24/h2-8,10-11,13-14,18,21H,9,15-17H2,1H3,(H,27,28).

What are the key properties of 3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?

3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 459.58 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 118685768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118685768 — identifiers, structure, computed properties (public domain)

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