3,3-dimethyl-4-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperazin-2-one

C20H27N3O2 — CID 56542596

IUPAC3,3-dimethyl-4-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperazin-2-one
SMILESCN1/C(=C\C(=O)CN2CCNC(=O)C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C20H27N3O2/c1-19(2)15-8-6-7-9-16(15)22(5)17(19)12-14(24)13-23-11-10-21-18(25)20(23,3)4/h6-9,12H,10-11,13H2,1-5H3,(H,21,25)/b17-12-
InChIKeyXSGFVCOZIWBHFH-ATVHPVEESA-N
MW341.45 g/mol
LogP2.08
Rot. Bonds3

About 3,3-dimethyl-4-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperazin-2-one

3,3-dimethyl-4-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperazin-2-one (PubChem CID 56542596) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 3,3-dimethyl-4-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperazin-2-one
PubChem CID56542596
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name3,3-dimethyl-4-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperazin-2-one
SMILESCN1/C(=C\C(=O)CN2CCNC(=O)C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C20H27N3O2/c1-19(2)15-8-6-7-9-16(15)22(5)17(19)12-14(24)13-23-11-10-21-18(25)20(23,3)4/h6-9,12H,10-11,13H2,1-5H3,(H,21,25)/b17-12-
InChIKeyXSGFVCOZIWBHFH-ATVHPVEESA-N
XLogP2.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-4-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 34943216
(3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98410855
(3Z)-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 55498674
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
(3Z)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 56526157
3,3-dimethyl-4-phenacylpiperazin-2-one
CID 55217276
2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid
CID 2341500
(3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride
CID 15945178
3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one
CID 7774831
4-[4-methyl-2,5-dioxo-1-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidin-4-yl]benzonitrile
CID 46818021
(5R)-5-(4-chlorophenyl)-5-methyl-3-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidine-2,4-dione
CID 51872992
ethyl 1-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperidine-3-carboxylate
CID 2999198

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperazin-2-one?
The IUPAC name of 3,3-dimethyl-4-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperazin-2-one (CID 56542596) is 3,3-dimethyl-4-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperazin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperazin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperazin-2-one is CN1/C(=C\C(=O)CN2CCNC(=O)C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of 3,3-dimethyl-4-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperazin-2-one?
The InChIKey is XSGFVCOZIWBHFH-ATVHPVEESA-N. The full InChI is InChI=1S/C20H27N3O2/c1-19(2)15-8-6-7-9-16(15)22(5)17(19)12-14(24)13-23-11-10-21-18(25)20(23,3)4/h6-9,12H,10-11,13H2,1-5H3,(H,21,25)/b17-12-.
What are the key properties of 3,3-dimethyl-4-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperazin-2-one?
3,3-dimethyl-4-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperazin-2-one has a molecular weight of 341.45 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperazin-2-one is sourced from PubChem (CID 56542596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).