1-[2-(2-chlorophenoxy)ethyl]-2-methylindole-3-carbonitrile

C18H15ClN2O — CID 951782

IUPAC1-[2-(2-chlorophenoxy)ethyl]-2-methylindole-3-carbonitrile
SMILESCc1c(C#N)c2ccccc2n1CCOc1ccccc1Cl
InChIInChI=1S/C18H15ClN2O/c1-13-15(12-20)14-6-2-4-8-17(14)21(13)10-11-22-18-9-5-3-7-16(18)19/h2-9H,10-11H2,1H3
InChIKeySNASMMUZOPTATD-UHFFFAOYSA-N
MW310.78 g/mol
LogP4.55
Rot. Bonds4

About 1-[2-(2-chlorophenoxy)ethyl]-2-methylindole-3-carbonitrile

1-[2-(2-chlorophenoxy)ethyl]-2-methylindole-3-carbonitrile (PubChem CID 951782) has the molecular formula C18H15ClN2O and a molecular weight of 310.78 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)ethyl]-2-methylindole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)ethyl]-2-methylindole-3-carbonitrile
PubChem CID951782
Molecular FormulaC18H15ClN2O
Molecular Weight310.78 g/mol
Exact Mass310.09
IUPAC Name1-[2-(2-chlorophenoxy)ethyl]-2-methylindole-3-carbonitrile
SMILESCc1c(C#N)c2ccccc2n1CCOc1ccccc1Cl
InChIInChI=1S/C18H15ClN2O/c1-13-15(12-20)14-6-2-4-8-17(14)21(13)10-11-22-18-9-5-3-7-16(18)19/h2-9H,10-11H2,1H3
InChIKeySNASMMUZOPTATD-UHFFFAOYSA-N
XLogP4.55
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-methoxyphenoxy)ethyl]-2-methylindole-3-carbonitrile
CID 951786
1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde
CID 53277875
1-[1-[3-(2-chlorophenoxy)propyl]-2-methylindol-3-yl]ethanone
CID 21380832
5-[[1-[2-(2-chlorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 35261136
2-(3-cyano-2-methylindol-1-yl)acetate
CID 6957155
2-[(2-chlorophenoxy)methyl]-1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazole
CID 16997332
1-butyl-3-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-imine;hydrobromide
CID 2913926
2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]propan-2-ol
CID 19242241
2-[3-[2-(2-chlorophenoxy)ethyl]-2-iminobenzimidazol-1-yl]ethanol;hydrochloride
CID 2931281
1-[2-(2-chlorophenoxy)ethyl]piperidine-4-carbonitrile
CID 39364417
3-[(2-chlorophenoxy)methyl]-1-methylindole
CID 117171277
2-chloro-6-(2-chloroethoxy)benzonitrile
CID 130564225

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-2-methylindole-3-carbonitrile?
The IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-2-methylindole-3-carbonitrile (CID 951782) is 1-[2-(2-chlorophenoxy)ethyl]-2-methylindole-3-carbonitrile.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)ethyl]-2-methylindole-3-carbonitrile?
The canonical SMILES for 1-[2-(2-chlorophenoxy)ethyl]-2-methylindole-3-carbonitrile is Cc1c(C#N)c2ccccc2n1CCOc1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenoxy)ethyl]-2-methylindole-3-carbonitrile?
The InChIKey is SNASMMUZOPTATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O/c1-13-15(12-20)14-6-2-4-8-17(14)21(13)10-11-22-18-9-5-3-7-16(18)19/h2-9H,10-11H2,1H3.
What are the key properties of 1-[2-(2-chlorophenoxy)ethyl]-2-methylindole-3-carbonitrile?
1-[2-(2-chlorophenoxy)ethyl]-2-methylindole-3-carbonitrile has a molecular weight of 310.78 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenoxy)ethyl]-2-methylindole-3-carbonitrile is sourced from PubChem (CID 951782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).