3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione

C21H27N3O2 — CID 10959141

IUPAC3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)=CCn1cc(CC2NC(=O)C(C(C)C)NC2=O)c2ccccc21
InChIInChI=1S/C21H27N3O2/c1-13(2)9-10-24-12-15(16-7-5-6-8-18(16)24)11-17-20(25)23-19(14(3)4)21(26)22-17/h5-9,12,14,17,19H,10-11H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyMGOFATRHLJYLQK-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.79
Rot. Bonds5

About 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione

3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 10959141) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione
PubChem CID10959141
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)=CCn1cc(CC2NC(=O)C(C(C)C)NC2=O)c2ccccc21
InChIInChI=1S/C21H27N3O2/c1-13(2)9-10-24-12-15(16-7-5-6-8-18(16)24)11-17-20(25)23-19(14(3)4)21(26)22-17/h5-9,12,14,17,19H,10-11H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyMGOFATRHLJYLQK-UHFFFAOYSA-N
XLogP2.79
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 33625
Enzastaurin
CID 176167
Bq-123
CID 443289
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Ilomastat
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Anamorelin
CID 9828911
Macimorelin
CID 9804938
Indole-3-acetamide
CID 397
Pralmorelin
CID 6918245
Bq 788
CID 16759603
LY-517717
CID 9939865
Valyltryptophan
CID 168182

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione (CID 10959141) is 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione is CC(C)=CCn1cc(CC2NC(=O)C(C(C)C)NC2=O)c2ccccc21.
What is the InChIKey of 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is MGOFATRHLJYLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-13(2)9-10-24-12-15(16-7-5-6-8-18(16)24)11-17-20(25)23-19(14(3)4)21(26)22-17/h5-9,12,14,17,19H,10-11H2,1-4H3,(H,22,26)(H,23,25).
What are the key properties of 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione?
3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 353.47 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 10959141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).