(1-ethylindol-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

C22H25N3O3S — CID 99159974

IUPAC(1-ethylindol-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCCn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc21
InChIInChI=1S/C22H25N3O3S/c1-3-23-16-20(19-6-4-5-7-21(19)23)22(26)24-12-14-25(15-13-24)29(27,28)18-10-8-17(2)9-11-18/h4-11,16H,3,12-15H2,1-2H3
InChIKeyWUMYOZKHBDQMNA-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.12
Rot. Bonds4

About (1-ethylindol-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

(1-ethylindol-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 99159974) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (1-ethylindol-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylindol-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID99159974
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(1-ethylindol-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCCn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc21
InChIInChI=1S/C22H25N3O3S/c1-3-23-16-20(19-6-4-5-7-21(19)23)22(26)24-12-14-25(15-13-24)29(27,28)18-10-8-17(2)9-11-18/h4-11,16H,3,12-15H2,1-2H3
InChIKeyWUMYOZKHBDQMNA-UHFFFAOYSA-N
XLogP3.12
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-ethylindol-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (1-ethylindol-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (CID 99159974) is (1-ethylindol-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (1-ethylindol-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (1-ethylindol-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is CCn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc21.
What is the InChIKey of (1-ethylindol-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is WUMYOZKHBDQMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-3-23-16-20(19-6-4-5-7-21(19)23)22(26)24-12-14-25(15-13-24)29(27,28)18-10-8-17(2)9-11-18/h4-11,16H,3,12-15H2,1-2H3.
What are the key properties of (1-ethylindol-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
(1-ethylindol-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 411.53 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylindol-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 99159974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).