Ethyl 6-chloro-1-(cyanomethyl)-5-methylindole-2-carboxylate

HCID 21868765

Notes Reactions

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Basic information

Standard SMILES: CCOC(=O)c1cc2cc(C)c(Cl)cc2n1CC#N
InChIKey: MUCCOSNIJQMYGZ-UHFFFAOYSA-N
Molecular formula: C14H13ClN2O2
Average molar mass: 276.72 g/mol
Monoisotopic mass: 276.0665554

Names & identifiers

Preferred name: Ethyl 6-chloro-1-(cyanomethyl)-5-methylindole-2-carboxylate
IUPAC: ethyl 6-chloro-1-(cyanomethyl)-5-methylindole-2-carboxylate

Names & synonyms

SCHEMBL5917459MUCCOSNIJQMYGZ-UHFFFAOYSA-NEthyl 6chloro-1-(cyanomethyl)-5-methylindole-2-carboxylateethyl 6-chloro-1-(cyanomethyl)-5-methylindole-2-carboxylate

Database identifiers

PubChem CID: 21868765

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 55 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 392

Related reactions

8 records

New reaction record

HRID 392084As productuspto-grants-2004_10

HRID 392085As reactantuspto-grants-2004_10

HRID 696700As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 799993As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 857451As productuspto-grants-2006_12

HRID 857452As reactantuspto-grants-2006_12

HRID 2331277As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

HRID 2334218As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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