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

C25H21Cl2N3O4 — CID 67583201

IUPACtert-butyl 3-[(Z)-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(/C=c2\[nH]c(=O)/c(=C/c3c(Cl)cccc3Cl)[nH]c2=O)c2ccccc21
InChIInChI=1S/C25H21Cl2N3O4/c1-25(2,3)34-24(33)30-13-14(15-7-4-5-10-21(15)30)11-19-22(31)29-20(23(32)28-19)12-16-17(26)8-6-9-18(16)27/h4-13H,1-3H3,(H,28,32)(H,29,31)/b19-11-,20-12-
InChIKeyBCLNLJKUZVXCHR-YZLQMOBTSA-N
MW498.37 g/mol
LogP3.77
Rot. Bonds2

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

tert-butyl 3-[(Z)-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate (PubChem CID 67583201) has the molecular formula C25H21Cl2N3O4 and a molecular weight of 498.37 g/mol. Its IUPAC name is tert-butyl 3-[(Z)-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(Z)-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate
PubChem CID67583201
Molecular FormulaC25H21Cl2N3O4
Molecular Weight498.37 g/mol
Exact Mass497.09
IUPAC Nametert-butyl 3-[(Z)-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(/C=c2\[nH]c(=O)/c(=C/c3c(Cl)cccc3Cl)[nH]c2=O)c2ccccc21
InChIInChI=1S/C25H21Cl2N3O4/c1-25(2,3)34-24(33)30-13-14(15-7-4-5-10-21(15)30)11-19-22(31)29-20(23(32)28-19)12-16-17(26)8-6-9-18(16)27/h4-13H,1-3H3,(H,28,32)(H,29,31)/b19-11-,20-12-
InChIKeyBCLNLJKUZVXCHR-YZLQMOBTSA-N
XLogP3.77
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate
CID 56969706
tert-butyl 3-[(Z)-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate
CID 67578475
tert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate
CID 89097908
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
CID 163971727
CID 163971727
tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate
CID 170222267
tert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate
CID 162401916
tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate
CID 135380466
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(Z)-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(Z)-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate (CID 67583201) is tert-butyl 3-[(Z)-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(Z)-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(Z)-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(/C=c2\[nH]c(=O)/c(=C/c3c(Cl)cccc3Cl)[nH]c2=O)c2ccccc21.
What is the InChIKey of tert-butyl 3-[(Z)-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate?
The InChIKey is BCLNLJKUZVXCHR-YZLQMOBTSA-N. The full InChI is InChI=1S/C25H21Cl2N3O4/c1-25(2,3)34-24(33)30-13-14(15-7-4-5-10-21(15)30)11-19-22(31)29-20(23(32)28-19)12-16-17(26)8-6-9-18(16)27/h4-13H,1-3H3,(H,28,32)(H,29,31)/b19-11-,20-12-.
What are the key properties of tert-butyl 3-[(Z)-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate?
tert-butyl 3-[(Z)-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate has a molecular weight of 498.37 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(Z)-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate is sourced from PubChem (CID 67583201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).