tert-butyl (3E)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxoindole-1-carboxylate

C18H21ClN2O5 — CID 134952978

IUPACtert-butyl (3E)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)/N=C1/C(=O)N(C(=O)OC(C)(C)C)c2ccc(Cl)cc21
InChIInChI=1S/C18H21ClN2O5/c1-17(2,3)25-15(23)20-13-11-9-10(19)7-8-12(11)21(14(13)22)16(24)26-18(4,5)6/h7-9H,1-6H3/b20-13+
InChIKeyXITBWRDKWRMJLU-DEDYPNTBSA-N
MW380.83 g/mol
LogP4.35
Rot. Bonds

About tert-butyl (3E)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxoindole-1-carboxylate

tert-butyl (3E)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxoindole-1-carboxylate (PubChem CID 134952978) has the molecular formula C18H21ClN2O5 and a molecular weight of 380.83 g/mol. Its IUPAC name is tert-butyl (3E)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxoindole-1-carboxylate
PubChem CID134952978
Molecular FormulaC18H21ClN2O5
Molecular Weight380.83 g/mol
Exact Mass380.11
IUPAC Nametert-butyl (3E)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)/N=C1/C(=O)N(C(=O)OC(C)(C)C)c2ccc(Cl)cc21
InChIInChI=1S/C18H21ClN2O5/c1-17(2,3)25-15(23)20-13-11-9-10(19)7-8-12(11)21(14(13)22)16(24)26-18(4,5)6/h7-9H,1-6H3/b20-13+
InChIKeyXITBWRDKWRMJLU-DEDYPNTBSA-N
XLogP4.35
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3E)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxoindole-1-carboxylate (CID 134952978) is tert-butyl (3E)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxoindole-1-carboxylate is CC(C)(C)OC(=O)/N=C1/C(=O)N(C(=O)OC(C)(C)C)c2ccc(Cl)cc21.
What is the InChIKey of tert-butyl (3E)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxoindole-1-carboxylate?
The InChIKey is XITBWRDKWRMJLU-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H21ClN2O5/c1-17(2,3)25-15(23)20-13-11-9-10(19)7-8-12(11)21(14(13)22)16(24)26-18(4,5)6/h7-9H,1-6H3/b20-13+.
What are the key properties of tert-butyl (3E)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxoindole-1-carboxylate?
tert-butyl (3E)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxoindole-1-carboxylate has a molecular weight of 380.83 g/mol, XLogP of 4.35, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 134952978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).