(3Z)-1-benzyl-6-methyl-3-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione

C26H27N3O2 — CID 135015723

IUPAC(3Z)-1-benzyl-6-methyl-3-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
SMILESCC(C)=CCc1[nH]c2ccccc2c1/C=C1\NC(=O)C(C)N(Cc2ccccc2)C1=O
InChIInChI=1S/C26H27N3O2/c1-17(2)13-14-23-21(20-11-7-8-12-22(20)27-23)15-24-26(31)29(18(3)25(30)28-24)16-19-9-5-4-6-10-19/h4-13,15,18,27H,14,16H2,1-3H3,(H,28,30)/b24-15-
InChIKeyPFAUQPJBSLDOJV-IWIPYMOSSA-N
MW413.52 g/mol
LogP4.56
Rot. Bonds5

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

(3Z)-1-benzyl-6-methyl-3-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione (PubChem CID 135015723) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (3Z)-1-benzyl-6-methyl-3-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z)-1-benzyl-6-methyl-3-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
PubChem CID135015723
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name(3Z)-1-benzyl-6-methyl-3-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
SMILESCC(C)=CCc1[nH]c2ccccc2c1/C=C1\NC(=O)C(C)N(Cc2ccccc2)C1=O
InChIInChI=1S/C26H27N3O2/c1-17(2)13-14-23-21(20-11-7-8-12-22(20)27-23)15-24-26(31)29(18(3)25(30)28-24)16-19-9-5-4-6-10-19/h4-13,15,18,27H,14,16H2,1-3H3,(H,28,30)/b24-15-
InChIKeyPFAUQPJBSLDOJV-IWIPYMOSSA-N
XLogP4.56
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.56
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzyl-6-methyl-3-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z)-1-benzyl-6-methyl-3-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione (CID 135015723) is (3Z)-1-benzyl-6-methyl-3-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z)-1-benzyl-6-methyl-3-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z)-1-benzyl-6-methyl-3-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione is CC(C)=CCc1[nH]c2ccccc2c1/C=C1\NC(=O)C(C)N(Cc2ccccc2)C1=O.
What is the InChIKey of (3Z)-1-benzyl-6-methyl-3-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione?
The InChIKey is PFAUQPJBSLDOJV-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-17(2)13-14-23-21(20-11-7-8-12-22(20)27-23)15-24-26(31)29(18(3)25(30)28-24)16-19-9-5-4-6-10-19/h4-13,15,18,27H,14,16H2,1-3H3,(H,28,30)/b24-15-.
What are the key properties of (3Z)-1-benzyl-6-methyl-3-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione?
(3Z)-1-benzyl-6-methyl-3-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione has a molecular weight of 413.52 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-6-methyl-3-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 135015723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).