5-methyl-1-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-2,3-dione

C15H19N3O4S — CID 18281973

IUPAC5-methyl-1-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H19N3O4S/c1-11-3-4-13-12(9-11)14(19)15(20)18(13)10-16-5-7-17(8-6-16)23(2,21)22/h3-4,9H,5-8,10H2,1-2H3
InChIKeyMDDLTQVWTKFYDL-UHFFFAOYSA-N
MW337.40 g/mol
LogP0.06
Rot. Bonds3

About 5-methyl-1-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-2,3-dione

5-methyl-1-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-2,3-dione (PubChem CID 18281973) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 5-methyl-1-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-methyl-1-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-2,3-dione
PubChem CID18281973
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name5-methyl-1-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H19N3O4S/c1-11-3-4-13-12(9-11)14(19)15(20)18(13)10-16-5-7-17(8-6-16)23(2,21)22/h3-4,9H,5-8,10H2,1-2H3
InChIKeyMDDLTQVWTKFYDL-UHFFFAOYSA-N
XLogP0.06
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole-2,3-dione
CID 106864247
5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 9171044
1-(3-aminopropyl)-5-methylindole-2,3-dione
CID 84622797
5-methyl-1-[(4-methylmorpholin-2-yl)methyl]indole-2,3-dione
CID 79172063
1-(2-cyclopropyl-2-oxoethyl)-5-methylindole-2,3-dione
CID 63914584
5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline
CID 62992233
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride
CID 20502539
1-[2-(tert-butylamino)ethyl]-5-methylindole-2,3-dione
CID 61387641
5-methyl-1-(2-methylpentyl)indole-2,3-dione
CID 55055195
5-morpholin-4-ylsulfonyl-1-[(4-phenylpiperazin-1-yl)methyl]indole-2,3-dione
CID 3283445
5-bromo-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indole-2,3-dione
CID 3658866
5-methyl-1-[[(2R)-oxan-2-yl]methyl]indole-2,3-dione
CID 40961478

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-2,3-dione?
The IUPAC name of 5-methyl-1-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-2,3-dione (CID 18281973) is 5-methyl-1-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-2,3-dione.
What is the SMILES notation for 5-methyl-1-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-2,3-dione?
The canonical SMILES for 5-methyl-1-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-2,3-dione is Cc1ccc2c(c1)C(=O)C(=O)N2CN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 5-methyl-1-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-2,3-dione?
The InChIKey is MDDLTQVWTKFYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-11-3-4-13-12(9-11)14(19)15(20)18(13)10-16-5-7-17(8-6-16)23(2,21)22/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 5-methyl-1-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-2,3-dione?
5-methyl-1-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-2,3-dione has a molecular weight of 337.40 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-2,3-dione is sourced from PubChem (CID 18281973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).