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

C25H25N5O2S — CID 118685768

IUPAC3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
SMILESCC1CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=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)
InChIKeyILCJGWGYXGHVDU-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.14
Rot. Bonds6

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 Name3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID118685768
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
SMILESCC1CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=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)
InChIKeyILCJGWGYXGHVDU-UHFFFAOYSA-N
XLogP4.14
TPSA94.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).