tert-butyl (3Z)-6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-2-oxoindole-1-carboxylate

C20H16Cl2INO3 — CID 140522001

IUPACtert-butyl (3Z)-6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)/C(=C\c2cc(Cl)ccc2I)c2ccc(Cl)cc21
InChIInChI=1S/C20H16Cl2INO3/c1-20(2,3)27-19(26)24-17-10-13(22)4-6-14(17)15(18(24)25)9-11-8-12(21)5-7-16(11)23/h4-10H,1-3H3/b15-9-
InChIKeyVHKBLOIJEQIWMI-DHDCSXOGSA-N
MW516.16 g/mol
LogP6.42
Rot. Bonds1

About tert-butyl (3Z)-6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-2-oxoindole-1-carboxylate

tert-butyl (3Z)-6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-2-oxoindole-1-carboxylate (PubChem CID 140522001) has the molecular formula C20H16Cl2INO3 and a molecular weight of 516.16 g/mol. Its IUPAC name is tert-butyl (3Z)-6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z)-6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-2-oxoindole-1-carboxylate
PubChem CID140522001
Molecular FormulaC20H16Cl2INO3
Molecular Weight516.16 g/mol
Exact Mass514.96
IUPAC Nametert-butyl (3Z)-6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)/C(=C\c2cc(Cl)ccc2I)c2ccc(Cl)cc21
InChIInChI=1S/C20H16Cl2INO3/c1-20(2,3)27-19(26)24-17-10-13(22)4-6-14(17)15(18(24)25)9-11-8-12(21)5-7-16(11)23/h4-10H,1-3H3/b15-9-
InChIKeyVHKBLOIJEQIWMI-DHDCSXOGSA-N
XLogP6.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.16
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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 (3Z)-6-chloro-3-[[5-chloro-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]methylidene]-2-oxoindole-1-carboxylate
CID 86632060
tert-butyl (3E)-6-chloro-3-(2-methoxy-2-oxoethylidene)-2-oxoindole-1-carboxylate
CID 177470957
tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate
CID 59428069
tert-butyl (3Z)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate
CID 131728295
tert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate
CID 86615088
tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate
CID 3548891
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877
4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid
CID 175214791
6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-1H-indol-2-one
CID 71028321
tert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate
CID 70204549
tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate
CID 175686853

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3Z)-6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-2-oxoindole-1-carboxylate (CID 140522001) is tert-butyl (3Z)-6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3Z)-6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3Z)-6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-2-oxoindole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)/C(=C\c2cc(Cl)ccc2I)c2ccc(Cl)cc21.
What is the InChIKey of tert-butyl (3Z)-6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-2-oxoindole-1-carboxylate?
The InChIKey is VHKBLOIJEQIWMI-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H16Cl2INO3/c1-20(2,3)27-19(26)24-17-10-13(22)4-6-14(17)15(18(24)25)9-11-8-12(21)5-7-16(11)23/h4-10H,1-3H3/b15-9-.
What are the key properties of tert-butyl (3Z)-6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-2-oxoindole-1-carboxylate?
tert-butyl (3Z)-6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-2-oxoindole-1-carboxylate has a molecular weight of 516.16 g/mol, XLogP of 6.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 140522001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).