2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one

C25H33N3O3S — CID 162669194

IUPAC2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C25H33N3O3S/c1-19(24(29)28-14-13-20-7-5-6-8-23(20)28)26-15-17-27(18-16-26)32(30,31)22-11-9-21(10-12-22)25(2,3)4/h5-12,19H,13-18H2,1-4H3
InChIKeyUFEFLJNDJRCCJA-UHFFFAOYSA-N
MW455.62 g/mol
LogP3.27
Rot. Bonds4

About 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one

2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 162669194) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
PubChem CID162669194
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C25H33N3O3S/c1-19(24(29)28-14-13-20-7-5-6-8-23(20)28)26-15-17-27(18-16-26)32(30,31)22-11-9-21(10-12-22)25(2,3)4/h5-12,19H,13-18H2,1-4H3
InChIKeyUFEFLJNDJRCCJA-UHFFFAOYSA-N
XLogP3.27
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one 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 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one?
The IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one (CID 162669194) is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one.
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one is CC(C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one?
The InChIKey is UFEFLJNDJRCCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-19(24(29)28-14-13-20-7-5-6-8-23(20)28)26-15-17-27(18-16-26)32(30,31)22-11-9-21(10-12-22)25(2,3)4/h5-12,19H,13-18H2,1-4H3.
What are the key properties of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one?
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 455.62 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 162669194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).