tert-butyl (NE)-N-(5-chloro-1-methyl-2-oxoindol-3-ylidene)carbamate

C14H15ClN2O3 — CID 138967623

IUPACtert-butyl (NE)-N-(5-chloro-1-methyl-2-oxoindol-3-ylidene)carbamate
SMILESCN1C(=O)/C(=N/C(=O)OC(C)(C)C)c2cc(Cl)ccc21
InChIInChI=1S/C14H15ClN2O3/c1-14(2,3)20-13(19)16-11-9-7-8(15)5-6-10(9)17(4)12(11)18/h5-7H,1-4H3/b16-11+
InChIKeyPBNJEHUHZYQDCN-LFIBNONCSA-N
MW294.74 g/mol
LogP3.04
Rot. Bonds

About tert-butyl (NE)-N-(5-chloro-1-methyl-2-oxoindol-3-ylidene)carbamate

tert-butyl (NE)-N-(5-chloro-1-methyl-2-oxoindol-3-ylidene)carbamate (PubChem CID 138967623) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is tert-butyl (NE)-N-(5-chloro-1-methyl-2-oxoindol-3-ylidene)carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-(5-chloro-1-methyl-2-oxoindol-3-ylidene)carbamate
PubChem CID138967623
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Nametert-butyl (NE)-N-(5-chloro-1-methyl-2-oxoindol-3-ylidene)carbamate
SMILESCN1C(=O)/C(=N/C(=O)OC(C)(C)C)c2cc(Cl)ccc21
InChIInChI=1S/C14H15ClN2O3/c1-14(2,3)20-13(19)16-11-9-7-8(15)5-6-10(9)17(4)12(11)18/h5-7H,1-4H3/b16-11+
InChIKeyPBNJEHUHZYQDCN-LFIBNONCSA-N
XLogP3.04
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (NE)-N-(5-chloro-1-methyl-2-oxoindol-3-ylidene)carbamate?
The IUPAC name of tert-butyl (NE)-N-(5-chloro-1-methyl-2-oxoindol-3-ylidene)carbamate (CID 138967623) is tert-butyl (NE)-N-(5-chloro-1-methyl-2-oxoindol-3-ylidene)carbamate.
What is the SMILES notation for tert-butyl (NE)-N-(5-chloro-1-methyl-2-oxoindol-3-ylidene)carbamate?
The canonical SMILES for tert-butyl (NE)-N-(5-chloro-1-methyl-2-oxoindol-3-ylidene)carbamate is CN1C(=O)/C(=N/C(=O)OC(C)(C)C)c2cc(Cl)ccc21.
What is the InChIKey of tert-butyl (NE)-N-(5-chloro-1-methyl-2-oxoindol-3-ylidene)carbamate?
The InChIKey is PBNJEHUHZYQDCN-LFIBNONCSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-14(2,3)20-13(19)16-11-9-7-8(15)5-6-10(9)17(4)12(11)18/h5-7H,1-4H3/b16-11+.
What are the key properties of tert-butyl (NE)-N-(5-chloro-1-methyl-2-oxoindol-3-ylidene)carbamate?
tert-butyl (NE)-N-(5-chloro-1-methyl-2-oxoindol-3-ylidene)carbamate has a molecular weight of 294.74 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-(5-chloro-1-methyl-2-oxoindol-3-ylidene)carbamate is sourced from PubChem (CID 138967623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).