tert-butyl 3-[(Z)-[(5Z)-1-benzyl-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate

C34H33N3O5 — CID 22941536

IUPACtert-butyl 3-[(Z)-[(5Z)-1-benzyl-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate
SMILESCOc1ccc(/C=c2/c(=O)n(Cc3ccccc3)/c(=C\c3cn(C(=O)OC(C)(C)C)c4ccccc34)c(=O)n2C)cc1
InChIInChI=1S/C34H33N3O5/c1-34(2,3)42-33(40)37-22-25(27-13-9-10-14-28(27)37)20-30-31(38)35(4)29(19-23-15-17-26(41-5)18-16-23)32(39)36(30)21-24-11-7-6-8-12-24/h6-20,22H,21H2,1-5H3/b29-19-,30-20-
InChIKeyZWOZNBAHTOMGID-NAZWXXJZSA-N
MW563.65 g/mol
LogP4.00
Rot. Bonds5

About tert-butyl 3-[(Z)-[(5Z)-1-benzyl-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate

tert-butyl 3-[(Z)-[(5Z)-1-benzyl-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate (PubChem CID 22941536) has the molecular formula C34H33N3O5 and a molecular weight of 563.65 g/mol. Its IUPAC name is tert-butyl 3-[(Z)-[(5Z)-1-benzyl-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(Z)-[(5Z)-1-benzyl-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate
PubChem CID22941536
Molecular FormulaC34H33N3O5
Molecular Weight563.65 g/mol
Exact Mass563.24
IUPAC Nametert-butyl 3-[(Z)-[(5Z)-1-benzyl-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate
SMILESCOc1ccc(/C=c2/c(=O)n(Cc3ccccc3)/c(=C\c3cn(C(=O)OC(C)(C)C)c4ccccc34)c(=O)n2C)cc1
InChIInChI=1S/C34H33N3O5/c1-34(2,3)42-33(40)37-22-25(27-13-9-10-14-28(27)37)20-30-31(38)35(4)29(19-23-15-17-26(41-5)18-16-23)32(39)36(30)21-24-11-7-6-8-12-24/h6-20,22H,21H2,1-5H3/b29-19-,30-20-
InChIKeyZWOZNBAHTOMGID-NAZWXXJZSA-N
XLogP4.00
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(Z)-[(5Z)-1-benzyl-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(Z)-[(5Z)-1-benzyl-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(Z)-[(5Z)-1-benzyl-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate (CID 22941536) is tert-butyl 3-[(Z)-[(5Z)-1-benzyl-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(Z)-[(5Z)-1-benzyl-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(Z)-[(5Z)-1-benzyl-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate is COc1ccc(/C=c2/c(=O)n(Cc3ccccc3)/c(=C\c3cn(C(=O)OC(C)(C)C)c4ccccc34)c(=O)n2C)cc1.
What is the InChIKey of tert-butyl 3-[(Z)-[(5Z)-1-benzyl-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate?
The InChIKey is ZWOZNBAHTOMGID-NAZWXXJZSA-N. The full InChI is InChI=1S/C34H33N3O5/c1-34(2,3)42-33(40)37-22-25(27-13-9-10-14-28(27)37)20-30-31(38)35(4)29(19-23-15-17-26(41-5)18-16-23)32(39)36(30)21-24-11-7-6-8-12-24/h6-20,22H,21H2,1-5H3/b29-19-,30-20-.
What are the key properties of tert-butyl 3-[(Z)-[(5Z)-1-benzyl-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate?
tert-butyl 3-[(Z)-[(5Z)-1-benzyl-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate has a molecular weight of 563.65 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(Z)-[(5Z)-1-benzyl-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate is sourced from PubChem (CID 22941536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).