[(3S)-3-[(Z)-2-chloro-2-isocyanoethenyl]-1-methyl-2-oxoindol-3-yl] acetate

C14H11ClN2O3 — CID 139589293

IUPAC[(3S)-3-[(Z)-2-chloro-2-isocyanoethenyl]-1-methyl-2-oxoindol-3-yl] acetate
SMILES[C-]#[N+]/C(Cl)=C/[C@@]1(OC(C)=O)C(=O)N(C)c2ccccc21
InChIInChI=1S/C14H11ClN2O3/c1-9(18)20-14(8-12(15)16-2)10-6-4-5-7-11(10)17(3)13(14)19/h4-8H,1,3H3/b12-8+/t14-/m0/s1
InChIKeyOKUYOCFPEODXKF-BCNIOPEESA-N
MW290.71 g/mol
LogP2.42
Rot. Bonds2

About [(3S)-3-[(Z)-2-chloro-2-isocyanoethenyl]-1-methyl-2-oxoindol-3-yl] acetate

[(3S)-3-[(Z)-2-chloro-2-isocyanoethenyl]-1-methyl-2-oxoindol-3-yl] acetate (PubChem CID 139589293) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is [(3S)-3-[(Z)-2-chloro-2-isocyanoethenyl]-1-methyl-2-oxoindol-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-3-[(Z)-2-chloro-2-isocyanoethenyl]-1-methyl-2-oxoindol-3-yl] acetate
PubChem CID139589293
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC Name[(3S)-3-[(Z)-2-chloro-2-isocyanoethenyl]-1-methyl-2-oxoindol-3-yl] acetate
SMILES[C-]#[N+]/C(Cl)=C/[C@@]1(OC(C)=O)C(=O)N(C)c2ccccc21
InChIInChI=1S/C14H11ClN2O3/c1-9(18)20-14(8-12(15)16-2)10-6-4-5-7-11(10)17(3)13(14)19/h4-8H,1,3H3/b12-8+/t14-/m0/s1
InChIKeyOKUYOCFPEODXKF-BCNIOPEESA-N
XLogP2.42
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(Z)-2-chloro-2-isocyanoethenyl]-1-methyl-2-oxoindol-3-yl] acetate?
The IUPAC name of [(3S)-3-[(Z)-2-chloro-2-isocyanoethenyl]-1-methyl-2-oxoindol-3-yl] acetate (CID 139589293) is [(3S)-3-[(Z)-2-chloro-2-isocyanoethenyl]-1-methyl-2-oxoindol-3-yl] acetate.
What is the SMILES notation for [(3S)-3-[(Z)-2-chloro-2-isocyanoethenyl]-1-methyl-2-oxoindol-3-yl] acetate?
The canonical SMILES for [(3S)-3-[(Z)-2-chloro-2-isocyanoethenyl]-1-methyl-2-oxoindol-3-yl] acetate is [C-]#[N+]/C(Cl)=C/[C@@]1(OC(C)=O)C(=O)N(C)c2ccccc21.
What is the InChIKey of [(3S)-3-[(Z)-2-chloro-2-isocyanoethenyl]-1-methyl-2-oxoindol-3-yl] acetate?
The InChIKey is OKUYOCFPEODXKF-BCNIOPEESA-N. The full InChI is InChI=1S/C14H11ClN2O3/c1-9(18)20-14(8-12(15)16-2)10-6-4-5-7-11(10)17(3)13(14)19/h4-8H,1,3H3/b12-8+/t14-/m0/s1.
What are the key properties of [(3S)-3-[(Z)-2-chloro-2-isocyanoethenyl]-1-methyl-2-oxoindol-3-yl] acetate?
[(3S)-3-[(Z)-2-chloro-2-isocyanoethenyl]-1-methyl-2-oxoindol-3-yl] acetate has a molecular weight of 290.71 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(Z)-2-chloro-2-isocyanoethenyl]-1-methyl-2-oxoindol-3-yl] acetate is sourced from PubChem (CID 139589293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).