1-(4-methylpiperazin-1-yl)-2-(6-methylsulfonyl-1H-indol-3-yl)ethane-1,2-dione

C16H19N3O4S — CID 44595691

IUPAC1-(4-methylpiperazin-1-yl)-2-(6-methylsulfonyl-1H-indol-3-yl)ethane-1,2-dione
SMILESCN1CCN(C(=O)C(=O)c2c[nH]c3cc(S(C)(=O)=O)ccc23)CC1
InChIInChI=1S/C16H19N3O4S/c1-18-5-7-19(8-6-18)16(21)15(20)13-10-17-14-9-11(24(2,22)23)3-4-12(13)14/h3-4,9-10,17H,5-8H2,1-2H3
InChIKeyHLTXCBNVNLUIQP-UHFFFAOYSA-N
MW349.41 g/mol
LogP0.53
Rot. Bonds3

About 1-(4-methylpiperazin-1-yl)-2-(6-methylsulfonyl-1H-indol-3-yl)ethane-1,2-dione

1-(4-methylpiperazin-1-yl)-2-(6-methylsulfonyl-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 44595691) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-(6-methylsulfonyl-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-(6-methylsulfonyl-1H-indol-3-yl)ethane-1,2-dione
PubChem CID44595691
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name1-(4-methylpiperazin-1-yl)-2-(6-methylsulfonyl-1H-indol-3-yl)ethane-1,2-dione
SMILESCN1CCN(C(=O)C(=O)c2c[nH]c3cc(S(C)(=O)=O)ccc23)CC1
InChIInChI=1S/C16H19N3O4S/c1-18-5-7-19(8-6-18)16(21)15(20)13-10-17-14-9-11(24(2,22)23)3-4-12(13)14/h3-4,9-10,17H,5-8H2,1-2H3
InChIKeyHLTXCBNVNLUIQP-UHFFFAOYSA-N
XLogP0.53
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methylpiperazin-1-yl)-2-(6-methylsulfonyl-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-(6-methylsulfonyl-1H-indol-3-yl)ethane-1,2-dione (CID 44595691) is 1-(4-methylpiperazin-1-yl)-2-(6-methylsulfonyl-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-(6-methylsulfonyl-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-(6-methylsulfonyl-1H-indol-3-yl)ethane-1,2-dione is CN1CCN(C(=O)C(=O)c2c[nH]c3cc(S(C)(=O)=O)ccc23)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-(6-methylsulfonyl-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is HLTXCBNVNLUIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-18-5-7-19(8-6-18)16(21)15(20)13-10-17-14-9-11(24(2,22)23)3-4-12(13)14/h3-4,9-10,17H,5-8H2,1-2H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-(6-methylsulfonyl-1H-indol-3-yl)ethane-1,2-dione?
1-(4-methylpiperazin-1-yl)-2-(6-methylsulfonyl-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 349.41 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-(6-methylsulfonyl-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 44595691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).