tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate

C20H21NO6 — CID 56969706

IUPACtert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C=C2C(=O)OC(C)(C)OC2=O)c2ccccc21
InChIInChI=1S/C20H21NO6/c1-19(2,3)27-18(24)21-11-12(13-8-6-7-9-15(13)21)10-14-16(22)25-20(4,5)26-17(14)23/h6-11H,1-5H3
InChIKeyNEZZTRQCAIDOMX-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.64
Rot. Bonds1

About tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate

tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate (PubChem CID 56969706) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate
PubChem CID56969706
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Nametert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C=C2C(=O)OC(C)(C)OC2=O)c2ccccc21
InChIInChI=1S/C20H21NO6/c1-19(2,3)27-18(24)21-11-12(13-8-6-7-9-15(13)21)10-14-16(22)25-20(4,5)26-17(14)23/h6-11H,1-5H3
InChIKeyNEZZTRQCAIDOMX-UHFFFAOYSA-N
XLogP3.64
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)indole-1-carboxylate
CID 165124460
tert-butyl 3-[(Z)-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate
CID 67583201
tert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate
CID 89097908
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-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate
CID 175951991
tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate
CID 135064765
tert-butyl 3-[(Z)-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate
CID 67578475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate (CID 56969706) is tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C=C2C(=O)OC(C)(C)OC2=O)c2ccccc21.
What is the InChIKey of tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate?
The InChIKey is NEZZTRQCAIDOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-19(2,3)27-18(24)21-11-12(13-8-6-7-9-15(13)21)10-14-16(22)25-20(4,5)26-17(14)23/h6-11H,1-5H3.
What are the key properties of tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate?
tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate is sourced from PubChem (CID 56969706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).