tert-butyl 2-[(Z)-(5-benzyl-4-ethyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-cyanoindole-1-carboxylate

C30H32N4O4 — CID 46244123

IUPACtert-butyl 2-[(Z)-(5-benzyl-4-ethyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-cyanoindole-1-carboxylate
SMILESCCN1C(=O)/C(=C/c2cc3c(C#N)cccc3n2C(=O)OC(C)(C)C)N(C)C(=O)C1(C)Cc1ccccc1
InChIInChI=1S/C30H32N4O4/c1-7-33-26(35)25(32(6)27(36)30(33,5)18-20-12-9-8-10-13-20)17-22-16-23-21(19-31)14-11-15-24(23)34(22)28(37)38-29(2,3)4/h8-17H,7,18H2,1-6H3/b25-17-
InChIKeyNQKLGFXMIPLJDE-UQQQWYQISA-N
MW512.61 g/mol
LogP4.96
Rot. Bonds4

About tert-butyl 2-[(Z)-(5-benzyl-4-ethyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-cyanoindole-1-carboxylate

tert-butyl 2-[(Z)-(5-benzyl-4-ethyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-cyanoindole-1-carboxylate (PubChem CID 46244123) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-(5-benzyl-4-ethyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-cyanoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(Z)-(5-benzyl-4-ethyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-cyanoindole-1-carboxylate
PubChem CID46244123
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Nametert-butyl 2-[(Z)-(5-benzyl-4-ethyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-cyanoindole-1-carboxylate
SMILESCCN1C(=O)/C(=C/c2cc3c(C#N)cccc3n2C(=O)OC(C)(C)C)N(C)C(=O)C1(C)Cc1ccccc1
InChIInChI=1S/C30H32N4O4/c1-7-33-26(35)25(32(6)27(36)30(33,5)18-20-12-9-8-10-13-20)17-22-16-23-21(19-31)14-11-15-24(23)34(22)28(37)38-29(2,3)4/h8-17H,7,18H2,1-6H3/b25-17-
InChIKeyNQKLGFXMIPLJDE-UQQQWYQISA-N
XLogP4.96
TPSA95.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(Z)-(5-benzyl-4-ethyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-cyanoindole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[(Z)-(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]benzonitrile
CID 68792625
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 125452113
2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-methylbenzonitrile
CID 68791176
2-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-methylsulfonylbenzonitrile
CID 68790867
2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4,6-difluorobenzonitrile
CID 68793450
2-[[5-[(2-cyanophenyl)methylidene]-1,2,4-trimethyl-3,6-dioxopiperazin-2-yl]methyl]benzonitrile
CID 68794224
3-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]pyridine-2-carbonitrile
CID 44610746
tert-butyl 4-cyanoindazole-1-carboxylate
CID 67235988
tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate
CID 118152039
2-[(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl]benzonitrile
CID 174611650
tert-butyl N-[7-amino-2-(4-cyano-2-methylindol-1-yl)-3-methyl-4H-pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-benzylcarbamate
CID 176965692
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(Z)-(5-benzyl-4-ethyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-cyanoindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(Z)-(5-benzyl-4-ethyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-cyanoindole-1-carboxylate (CID 46244123) is tert-butyl 2-[(Z)-(5-benzyl-4-ethyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-cyanoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(Z)-(5-benzyl-4-ethyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-cyanoindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(Z)-(5-benzyl-4-ethyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-cyanoindole-1-carboxylate is CCN1C(=O)/C(=C/c2cc3c(C#N)cccc3n2C(=O)OC(C)(C)C)N(C)C(=O)C1(C)Cc1ccccc1.
What is the InChIKey of tert-butyl 2-[(Z)-(5-benzyl-4-ethyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-cyanoindole-1-carboxylate?
The InChIKey is NQKLGFXMIPLJDE-UQQQWYQISA-N. The full InChI is InChI=1S/C30H32N4O4/c1-7-33-26(35)25(32(6)27(36)30(33,5)18-20-12-9-8-10-13-20)17-22-16-23-21(19-31)14-11-15-24(23)34(22)28(37)38-29(2,3)4/h8-17H,7,18H2,1-6H3/b25-17-.
What are the key properties of tert-butyl 2-[(Z)-(5-benzyl-4-ethyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-cyanoindole-1-carboxylate?
tert-butyl 2-[(Z)-(5-benzyl-4-ethyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-cyanoindole-1-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(Z)-(5-benzyl-4-ethyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-cyanoindole-1-carboxylate is sourced from PubChem (CID 46244123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).