dimethyl 2-(5-chloro-3-cyano-1-hydroxyindol-2-yl)propanedioate

C14H11ClN2O5 — CID 11131108

IUPACdimethyl 2-(5-chloro-3-cyano-1-hydroxyindol-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1c(C#N)c2cc(Cl)ccc2n1O
InChIInChI=1S/C14H11ClN2O5/c1-21-13(18)11(14(19)22-2)12-9(6-16)8-5-7(15)3-4-10(8)17(12)20/h3-5,11,20H,1-2H3
InChIKeyFYXNXUVEXMDWLJ-UHFFFAOYSA-N
MW322.70 g/mol
LogP1.83
Rot. Bonds3

About dimethyl 2-(5-chloro-3-cyano-1-hydroxyindol-2-yl)propanedioate

dimethyl 2-(5-chloro-3-cyano-1-hydroxyindol-2-yl)propanedioate (PubChem CID 11131108) has the molecular formula C14H11ClN2O5 and a molecular weight of 322.70 g/mol. Its IUPAC name is dimethyl 2-(5-chloro-3-cyano-1-hydroxyindol-2-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(5-chloro-3-cyano-1-hydroxyindol-2-yl)propanedioate
PubChem CID11131108
Molecular FormulaC14H11ClN2O5
Molecular Weight322.70 g/mol
Exact Mass322.04
IUPAC Namedimethyl 2-(5-chloro-3-cyano-1-hydroxyindol-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1c(C#N)c2cc(Cl)ccc2n1O
InChIInChI=1S/C14H11ClN2O5/c1-21-13(18)11(14(19)22-2)12-9(6-16)8-5-7(15)3-4-10(8)17(12)20/h3-5,11,20H,1-2H3
InChIKeyFYXNXUVEXMDWLJ-UHFFFAOYSA-N
XLogP1.83
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5-chloro-3-cyano-1-hydroxyindol-2-yl)propanedioate?
The IUPAC name of dimethyl 2-(5-chloro-3-cyano-1-hydroxyindol-2-yl)propanedioate (CID 11131108) is dimethyl 2-(5-chloro-3-cyano-1-hydroxyindol-2-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(5-chloro-3-cyano-1-hydroxyindol-2-yl)propanedioate?
The canonical SMILES for dimethyl 2-(5-chloro-3-cyano-1-hydroxyindol-2-yl)propanedioate is COC(=O)C(C(=O)OC)c1c(C#N)c2cc(Cl)ccc2n1O.
What is the InChIKey of dimethyl 2-(5-chloro-3-cyano-1-hydroxyindol-2-yl)propanedioate?
The InChIKey is FYXNXUVEXMDWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O5/c1-21-13(18)11(14(19)22-2)12-9(6-16)8-5-7(15)3-4-10(8)17(12)20/h3-5,11,20H,1-2H3.
What are the key properties of dimethyl 2-(5-chloro-3-cyano-1-hydroxyindol-2-yl)propanedioate?
dimethyl 2-(5-chloro-3-cyano-1-hydroxyindol-2-yl)propanedioate has a molecular weight of 322.70 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5-chloro-3-cyano-1-hydroxyindol-2-yl)propanedioate is sourced from PubChem (CID 11131108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).