tert-butyl (3E)-6-chloro-3-(2-methoxy-2-oxoethylidene)-2-oxoindole-1-carboxylate

C16H16ClNO5 — CID 177470957

IUPACtert-butyl (3E)-6-chloro-3-(2-methoxy-2-oxoethylidene)-2-oxoindole-1-carboxylate
SMILESCOC(=O)/C=C1/C(=O)N(C(=O)OC(C)(C)C)c2cc(Cl)ccc21
InChIInChI=1S/C16H16ClNO5/c1-16(2,3)23-15(21)18-12-7-9(17)5-6-10(12)11(14(18)20)8-13(19)22-4/h5-8H,1-4H3/b11-8+
InChIKeyDFAHBHNGJTWXDX-DHZHZOJOSA-N
MW337.76 g/mol
LogP3.18
Rot. Bonds1

About tert-butyl (3E)-6-chloro-3-(2-methoxy-2-oxoethylidene)-2-oxoindole-1-carboxylate

tert-butyl (3E)-6-chloro-3-(2-methoxy-2-oxoethylidene)-2-oxoindole-1-carboxylate (PubChem CID 177470957) has the molecular formula C16H16ClNO5 and a molecular weight of 337.76 g/mol. Its IUPAC name is tert-butyl (3E)-6-chloro-3-(2-methoxy-2-oxoethylidene)-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-6-chloro-3-(2-methoxy-2-oxoethylidene)-2-oxoindole-1-carboxylate
PubChem CID177470957
Molecular FormulaC16H16ClNO5
Molecular Weight337.76 g/mol
Exact Mass337.07
IUPAC Nametert-butyl (3E)-6-chloro-3-(2-methoxy-2-oxoethylidene)-2-oxoindole-1-carboxylate
SMILESCOC(=O)/C=C1/C(=O)N(C(=O)OC(C)(C)C)c2cc(Cl)ccc21
InChIInChI=1S/C16H16ClNO5/c1-16(2,3)23-15(21)18-12-7-9(17)5-6-10(12)11(14(18)20)8-13(19)22-4/h5-8H,1-4H3/b11-8+
InChIKeyDFAHBHNGJTWXDX-DHZHZOJOSA-N
XLogP3.18
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3E)-6-chloro-3-(2-methoxy-2-oxoethylidene)-2-oxoindole-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

Related Compounds

tert-butyl (3Z)-6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-2-oxoindole-1-carboxylate
CID 140522001
tert-butyl (3Z)-6-chloro-3-[[5-chloro-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]methylidene]-2-oxoindole-1-carboxylate
CID 86632060
tert-butyl 6-chloro-3-[[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methylidene]-2-oxoindole-1-carboxylate
CID 68961071
tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate
CID 3548891
tert-butyl (3Z)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate
CID 131728295
tert-butyl (1E)-1-(2-methoxy-2-oxoethylidene)-3-oxoisoindole-2-carboxylate
CID 58777962
tert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate
CID 86615088
tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate
CID 59428069
methyl (2E)-2-(6-chloro-2-methoxy-3-oxoisoindol-1-ylidene)acetate
CID 135059208
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-6-chloro-3-(2-methoxy-2-oxoethylidene)-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3E)-6-chloro-3-(2-methoxy-2-oxoethylidene)-2-oxoindole-1-carboxylate (CID 177470957) is tert-butyl (3E)-6-chloro-3-(2-methoxy-2-oxoethylidene)-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-6-chloro-3-(2-methoxy-2-oxoethylidene)-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-6-chloro-3-(2-methoxy-2-oxoethylidene)-2-oxoindole-1-carboxylate is COC(=O)/C=C1/C(=O)N(C(=O)OC(C)(C)C)c2cc(Cl)ccc21.
What is the InChIKey of tert-butyl (3E)-6-chloro-3-(2-methoxy-2-oxoethylidene)-2-oxoindole-1-carboxylate?
The InChIKey is DFAHBHNGJTWXDX-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H16ClNO5/c1-16(2,3)23-15(21)18-12-7-9(17)5-6-10(12)11(14(18)20)8-13(19)22-4/h5-8H,1-4H3/b11-8+.
What are the key properties of tert-butyl (3E)-6-chloro-3-(2-methoxy-2-oxoethylidene)-2-oxoindole-1-carboxylate?
tert-butyl (3E)-6-chloro-3-(2-methoxy-2-oxoethylidene)-2-oxoindole-1-carboxylate has a molecular weight of 337.76 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-6-chloro-3-(2-methoxy-2-oxoethylidene)-2-oxoindole-1-carboxylate is sourced from PubChem (CID 177470957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).