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

C15H18N3O2+ — CID 7038521

IUPAC1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione
SMILESC[NH+]1CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C15H17N3O2/c1-17-6-8-18(9-7-17)15(20)14(19)12-10-16-13-5-3-2-4-11(12)13/h2-5,10,16H,6-9H2,1H3/p+1
InChIKeyRVXRDSBECAJEER-UHFFFAOYSA-O
MW272.33 g/mol
LogP-0.29
Rot. Bonds2

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

1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione (PubChem CID 7038521) has the molecular formula C15H18N3O2+ and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione
PubChem CID7038521
Molecular FormulaC15H18N3O2+
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione
SMILESC[NH+]1CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C15H17N3O2/c1-17-6-8-18(9-7-17)15(20)14(19)12-10-16-13-5-3-2-4-11(12)13/h2-5,10,16H,6-9H2,1H3/p+1
InChIKeyRVXRDSBECAJEER-UHFFFAOYSA-O
XLogP-0.29
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dihydropyrrol-1-yl)-2-(1H-indol-3-yl)ethane-1,2-dione
CID 12745505
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7117259
1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 166303520
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7087091
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 113207628
1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione
CID 45486636
1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 506204
3-[2-[4-[N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-1H-indole
CID 71075790
1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione
CID 45486648
1-(1H-indol-3-yl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)ethane-1,2-dione
CID 90558746
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 43981443

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione (CID 7038521) is 1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione is C[NH+]1CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione?
The InChIKey is RVXRDSBECAJEER-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N3O2/c1-17-6-8-18(9-7-17)15(20)14(19)12-10-16-13-5-3-2-4-11(12)13/h2-5,10,16H,6-9H2,1H3/p+1.
What are the key properties of 1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione?
1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione has a molecular weight of 272.33 g/mol, XLogP of -0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione is sourced from PubChem (CID 7038521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).