3-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile

C24H23N5O2S — CID 118678062

IUPAC3-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESC[C@@H]1C[C@H](Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C24H23N5O2S/c1-17-9-19(16-29(17)32(30,31)23-4-2-3-18(10-23)12-25)15-28-8-7-21-11-20(5-6-24(21)28)22-13-26-27-14-22/h2-8,10-11,13-14,17,19H,9,15-16H2,1H3,(H,26,27)/t17-,19-/m1/s1
InChIKeyRXUIPCUECVMNKA-IEBWSBKVSA-N
MW445.55 g/mol
LogP4.00
Rot. Bonds5

About 3-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile

3-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 118678062) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 3-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID118678062
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name3-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESC[C@@H]1C[C@H](Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C24H23N5O2S/c1-17-9-19(16-29(17)32(30,31)23-4-2-3-18(10-23)12-25)15-28-8-7-21-11-20(5-6-24(21)28)22-13-26-27-14-22/h2-8,10-11,13-14,17,19H,9,15-16H2,1H3,(H,26,27)/t17-,19-/m1/s1
InChIKeyRXUIPCUECVMNKA-IEBWSBKVSA-N
XLogP4.00
TPSA94.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile (CID 118678062) is 3-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile is C[C@@H]1C[C@H](Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is RXUIPCUECVMNKA-IEBWSBKVSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-17-9-19(16-29(17)32(30,31)23-4-2-3-18(10-23)12-25)15-28-8-7-21-11-20(5-6-24(21)28)22-13-26-27-14-22/h2-8,10-11,13-14,17,19H,9,15-16H2,1H3,(H,26,27)/t17-,19-/m1/s1.
What are the key properties of 3-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
3-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 445.55 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 118678062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).