1-[(1-tert-butylsulfonylpiperidin-4-yl)methyl]-5-(1H-pyrazol-4-yl)indole

C21H28N4O2S — CID 118683181

IUPAC1-[(1-tert-butylsulfonylpiperidin-4-yl)methyl]-5-(1H-pyrazol-4-yl)indole
SMILESCC(C)(C)S(=O)(=O)N1CCC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C21H28N4O2S/c1-21(2,3)28(26,27)25-10-6-16(7-11-25)15-24-9-8-18-12-17(4-5-20(18)24)19-13-22-23-14-19/h4-5,8-9,12-14,16H,6-7,10-11,15H2,1-3H3,(H,22,23)
InChIKeyKFZKJPBKCBSUJY-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.87
Rot. Bonds4

About 1-[(1-tert-butylsulfonylpiperidin-4-yl)methyl]-5-(1H-pyrazol-4-yl)indole

1-[(1-tert-butylsulfonylpiperidin-4-yl)methyl]-5-(1H-pyrazol-4-yl)indole (PubChem CID 118683181) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-[(1-tert-butylsulfonylpiperidin-4-yl)methyl]-5-(1H-pyrazol-4-yl)indole.

Molecular Properties

Compound Name1-[(1-tert-butylsulfonylpiperidin-4-yl)methyl]-5-(1H-pyrazol-4-yl)indole
PubChem CID118683181
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name1-[(1-tert-butylsulfonylpiperidin-4-yl)methyl]-5-(1H-pyrazol-4-yl)indole
SMILESCC(C)(C)S(=O)(=O)N1CCC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C21H28N4O2S/c1-21(2,3)28(26,27)25-10-6-16(7-11-25)15-24-9-8-18-12-17(4-5-20(18)24)19-13-22-23-14-19/h4-5,8-9,12-14,16H,6-7,10-11,15H2,1-3H3,(H,22,23)
InChIKeyKFZKJPBKCBSUJY-UHFFFAOYSA-N
XLogP3.87
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1-tert-butylsulfonylpiperidin-4-yl)methyl]-5-(1H-pyrazol-4-yl)indole 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 1-[(1-tert-butylsulfonylpiperidin-4-yl)methyl]-5-(1H-pyrazol-4-yl)indole?
The IUPAC name of 1-[(1-tert-butylsulfonylpiperidin-4-yl)methyl]-5-(1H-pyrazol-4-yl)indole (CID 118683181) is 1-[(1-tert-butylsulfonylpiperidin-4-yl)methyl]-5-(1H-pyrazol-4-yl)indole.
What is the SMILES notation for 1-[(1-tert-butylsulfonylpiperidin-4-yl)methyl]-5-(1H-pyrazol-4-yl)indole?
The canonical SMILES for 1-[(1-tert-butylsulfonylpiperidin-4-yl)methyl]-5-(1H-pyrazol-4-yl)indole is CC(C)(C)S(=O)(=O)N1CCC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CC1.
What is the InChIKey of 1-[(1-tert-butylsulfonylpiperidin-4-yl)methyl]-5-(1H-pyrazol-4-yl)indole?
The InChIKey is KFZKJPBKCBSUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-21(2,3)28(26,27)25-10-6-16(7-11-25)15-24-9-8-18-12-17(4-5-20(18)24)19-13-22-23-14-19/h4-5,8-9,12-14,16H,6-7,10-11,15H2,1-3H3,(H,22,23).
What are the key properties of 1-[(1-tert-butylsulfonylpiperidin-4-yl)methyl]-5-(1H-pyrazol-4-yl)indole?
1-[(1-tert-butylsulfonylpiperidin-4-yl)methyl]-5-(1H-pyrazol-4-yl)indole has a molecular weight of 400.55 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butylsulfonylpiperidin-4-yl)methyl]-5-(1H-pyrazol-4-yl)indole is sourced from PubChem (CID 118683181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).