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

C19H21N3O2 — CID 162962163

IUPAC(3S)-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@H](C)NC1=O
InChIInChI=1S/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-11,21H,1H2,2-4H3,(H,20,24)(H,22,23)/t11-/m0/s1
InChIKeyMYRPIYZIAHOECW-NSHDSACASA-N
MW323.40 g/mol
LogP2.61
Rot. Bonds3

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

(3S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione (PubChem CID 162962163) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (3S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
PubChem CID162962163
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(3S)-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@H](C)NC1=O
InChIInChI=1S/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-11,21H,1H2,2-4H3,(H,20,24)(H,22,23)/t11-/m0/s1
InChIKeyMYRPIYZIAHOECW-NSHDSACASA-N
XLogP2.61
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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,6Z)-3-(hydroxymethyl)-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
CID 70682034
3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
CID 75298212
(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
(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
(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
(3S,6S)-3-(1H-indol-3-ylmethyl)-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
CID 26474524
(3S)-3-methyl-6-[(4-methylphenyl)methylidene]piperazine-2,5-dione
CID 71964253
(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
3-[[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-8H-pyrano[3,2-f]indol-6-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 162886135
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
2-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethyl]isoindole-1,3-dione
CID 22396961

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione?
The IUPAC name of (3S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione (CID 162962163) is (3S)-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 (3S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione?
The canonical SMILES for (3S)-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@H](C)NC1=O.
What is the InChIKey of (3S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione?
The InChIKey is MYRPIYZIAHOECW-NSHDSACASA-N. The full InChI is InChI=1S/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-11,21H,1H2,2-4H3,(H,20,24)(H,22,23)/t11-/m0/s1.
What are the key properties of (3S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione?
(3S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione has a molecular weight of 323.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 162962163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).