3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione

C19H21N3O3 — CID 75298212

IUPAC3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1C=C1NC(=O)C(C)(O)NC1=O
InChIInChI=1S/C19H21N3O3/c1-5-18(2,3)15-12(11-8-6-7-9-13(11)20-15)10-14-16(23)22-19(4,25)17(24)21-14/h5-10,20,25H,1H2,2-4H3,(H,21,24)(H,22,23)
InChIKeyKXDOFLWMYBNRGX-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.93
Rot. Bonds3

About 3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione

3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione (PubChem CID 75298212) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
PubChem CID75298212
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1C=C1NC(=O)C(C)(O)NC1=O
InChIInChI=1S/C19H21N3O3/c1-5-18(2,3)15-12(11-8-6-7-9-13(11)20-15)10-14-16(23)22-19(4,25)17(24)21-14/h5-10,20,25H,1H2,2-4H3,(H,21,24)(H,22,23)
InChIKeyKXDOFLWMYBNRGX-UHFFFAOYSA-N
XLogP1.93
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
CID 162962163
(3S,6Z)-3-(hydroxymethyl)-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
CID 70682034
(3Z)-8,8a-dihydroxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 71480280
(3S,6'Z,11bR)-6,8,11b-trihydroxy-4-methoxy-10-methyl-6'-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]spiro[1,2-dihydrobenzo[a]phenalene-3,3'-piperazine]-2',5',7-trione
CID 156583063
(3E)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione
CID 165368631
2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[(3Z,6S,8R,11R)-8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde
CID 71494044
(3Z,6R,8aS)-6-ethoxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 156581984
(2S)-2-amino-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid
CID 11448669
6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde
CID 134856304
2-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethyl]isoindole-1,3-dione
CID 22396961
2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1-azaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde
CID 163008372
3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 607655

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione?
The IUPAC name of 3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione (CID 75298212) is 3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for 3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione?
The canonical SMILES for 3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione is C=CC(C)(C)c1[nH]c2ccccc2c1C=C1NC(=O)C(C)(O)NC1=O.
What is the InChIKey of 3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione?
The InChIKey is KXDOFLWMYBNRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-5-18(2,3)15-12(11-8-6-7-9-13(11)20-15)10-14-16(23)22-19(4,25)17(24)21-14/h5-10,20,25H,1H2,2-4H3,(H,21,24)(H,22,23).
What are the key properties of 3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione?
3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione has a molecular weight of 339.40 g/mol, XLogP of 1.93, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 75298212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).