3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-6-carbonitrile

C16H16N4O2 — CID 44595692

IUPAC3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-6-carbonitrile
SMILESCN1CCN(C(=O)C(=O)c2c[nH]c3cc(C#N)ccc23)CC1
InChIInChI=1S/C16H16N4O2/c1-19-4-6-20(7-5-19)16(22)15(21)13-10-18-14-8-11(9-17)2-3-12(13)14/h2-3,8,10,18H,4-7H2,1H3
InChIKeyKJQUGIQJIWTEGU-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.00
Rot. Bonds2

About 3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-6-carbonitrile

3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-6-carbonitrile (PubChem CID 44595692) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-6-carbonitrile
PubChem CID44595692
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-6-carbonitrile
SMILESCN1CCN(C(=O)C(=O)c2c[nH]c3cc(C#N)ccc23)CC1
InChIInChI=1S/C16H16N4O2/c1-19-4-6-20(7-5-19)16(22)15(21)13-10-18-14-8-11(9-17)2-3-12(13)14/h2-3,8,10,18H,4-7H2,1H3
InChIKeyKJQUGIQJIWTEGU-UHFFFAOYSA-N
XLogP1.00
TPSA80.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 44595830
2-(6-cyano-1H-indol-3-yl)-N-(4-methylphenyl)-2-oxoacetamide
CID 54771579
1-(6-fluoro-1H-indol-3-yl)-2-pyrrolidin-1-ylethane-1,2-dione
CID 113208548
3-(4-methylcyclohexanecarbonyl)-1H-indole-6-carbonitrile
CID 107916664
3-(cycloheptanecarbonyl)-1H-indole-6-carbonitrile
CID 107916614
3-(2-cyclopropylacetyl)-1H-indole-6-carbonitrile
CID 107916707
3-(2-iodobenzoyl)-1H-indole-6-carbonitrile
CID 107916768
3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile
CID 107916644
3-acetyl-1H-indole-5-carbonitrile
CID 28505
3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile
CID 107916653
3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile
CID 107917677
3-(2,3-dimethylbenzoyl)-1H-indole-6-carbonitrile
CID 107916755

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-6-carbonitrile?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-6-carbonitrile (CID 44595692) is 3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-6-carbonitrile?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-6-carbonitrile is CN1CCN(C(=O)C(=O)c2c[nH]c3cc(C#N)ccc23)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-6-carbonitrile?
The InChIKey is KJQUGIQJIWTEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-19-4-6-20(7-5-19)16(22)15(21)13-10-18-14-8-11(9-17)2-3-12(13)14/h2-3,8,10,18H,4-7H2,1H3.
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-6-carbonitrile?
3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-6-carbonitrile has a molecular weight of 296.33 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 44595692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).