1-(benzenesulfonyl)-3-(4-methylpiperazin-4-ium-1-yl)indole;2-hydroxy-2-oxoacetate

C21H23N3O6S — CID 139204705

IUPAC1-(benzenesulfonyl)-3-(4-methylpiperazin-4-ium-1-yl)indole;2-hydroxy-2-oxoacetate
SMILESC[NH+]1CCN(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1.O=C([O-])C(=O)O
InChIInChI=1S/C19H21N3O2S.C2H2O4/c1-20-11-13-21(14-12-20)19-15-22(18-10-6-5-9-17(18)19)25(23,24)16-7-3-2-4-8-16;3-1(4)2(5)6/h2-10,15H,11-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyHWVDNFPCQHVJJV-UHFFFAOYSA-N
MW445.50 g/mol
LogP-0.97
Rot. Bonds3

About 1-(benzenesulfonyl)-3-(4-methylpiperazin-4-ium-1-yl)indole;2-hydroxy-2-oxoacetate

1-(benzenesulfonyl)-3-(4-methylpiperazin-4-ium-1-yl)indole;2-hydroxy-2-oxoacetate (PubChem CID 139204705) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(4-methylpiperazin-4-ium-1-yl)indole;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(4-methylpiperazin-4-ium-1-yl)indole;2-hydroxy-2-oxoacetate
PubChem CID139204705
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name1-(benzenesulfonyl)-3-(4-methylpiperazin-4-ium-1-yl)indole;2-hydroxy-2-oxoacetate
SMILESC[NH+]1CCN(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1.O=C([O-])C(=O)O
InChIInChI=1S/C19H21N3O2S.C2H2O4/c1-20-11-13-21(14-12-20)19-15-22(18-10-6-5-9-17(18)19)25(23,24)16-7-3-2-4-8-16;3-1(4)2(5)6/h2-10,15H,11-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyHWVDNFPCQHVJJV-UHFFFAOYSA-N
XLogP-0.97
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(4-methylpiperazin-4-ium-1-yl)indole;2-hydroxy-2-oxoacetate?
The IUPAC name of 1-(benzenesulfonyl)-3-(4-methylpiperazin-4-ium-1-yl)indole;2-hydroxy-2-oxoacetate (CID 139204705) is 1-(benzenesulfonyl)-3-(4-methylpiperazin-4-ium-1-yl)indole;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(4-methylpiperazin-4-ium-1-yl)indole;2-hydroxy-2-oxoacetate?
The canonical SMILES for 1-(benzenesulfonyl)-3-(4-methylpiperazin-4-ium-1-yl)indole;2-hydroxy-2-oxoacetate is C[NH+]1CCN(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1.O=C([O-])C(=O)O.
What is the InChIKey of 1-(benzenesulfonyl)-3-(4-methylpiperazin-4-ium-1-yl)indole;2-hydroxy-2-oxoacetate?
The InChIKey is HWVDNFPCQHVJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S.C2H2O4/c1-20-11-13-21(14-12-20)19-15-22(18-10-6-5-9-17(18)19)25(23,24)16-7-3-2-4-8-16;3-1(4)2(5)6/h2-10,15H,11-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(benzenesulfonyl)-3-(4-methylpiperazin-4-ium-1-yl)indole;2-hydroxy-2-oxoacetate?
1-(benzenesulfonyl)-3-(4-methylpiperazin-4-ium-1-yl)indole;2-hydroxy-2-oxoacetate has a molecular weight of 445.50 g/mol, XLogP of -0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(4-methylpiperazin-4-ium-1-yl)indole;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 139204705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).