2-(chloromethyl)-1-(diethoxymethyl)indole-5-carbonitrile

C15H17ClN2O2 — CID 10851235

IUPAC2-(chloromethyl)-1-(diethoxymethyl)indole-5-carbonitrile
SMILESCCOC(OCC)n1c(CCl)cc2cc(C#N)ccc21
InChIInChI=1S/C15H17ClN2O2/c1-3-19-15(20-4-2)18-13(9-16)8-12-7-11(10-17)5-6-14(12)18/h5-8,15H,3-4,9H2,1-2H3
InChIKeyFPNKHCLGRWZJCV-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.78
Rot. Bonds6

About 2-(chloromethyl)-1-(diethoxymethyl)indole-5-carbonitrile

2-(chloromethyl)-1-(diethoxymethyl)indole-5-carbonitrile (PubChem CID 10851235) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(diethoxymethyl)indole-5-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-(diethoxymethyl)indole-5-carbonitrile
PubChem CID10851235
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name2-(chloromethyl)-1-(diethoxymethyl)indole-5-carbonitrile
SMILESCCOC(OCC)n1c(CCl)cc2cc(C#N)ccc21
InChIInChI=1S/C15H17ClN2O2/c1-3-19-15(20-4-2)18-13(9-16)8-12-7-11(10-17)5-6-14(12)18/h5-8,15H,3-4,9H2,1-2H3
InChIKeyFPNKHCLGRWZJCV-UHFFFAOYSA-N
XLogP3.78
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(diethoxymethyl)indole-5-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-(diethoxymethyl)indole-5-carbonitrile (CID 10851235) is 2-(chloromethyl)-1-(diethoxymethyl)indole-5-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-(diethoxymethyl)indole-5-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-(diethoxymethyl)indole-5-carbonitrile is CCOC(OCC)n1c(CCl)cc2cc(C#N)ccc21.
What is the InChIKey of 2-(chloromethyl)-1-(diethoxymethyl)indole-5-carbonitrile?
The InChIKey is FPNKHCLGRWZJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-3-19-15(20-4-2)18-13(9-16)8-12-7-11(10-17)5-6-14(12)18/h5-8,15H,3-4,9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-(diethoxymethyl)indole-5-carbonitrile?
2-(chloromethyl)-1-(diethoxymethyl)indole-5-carbonitrile has a molecular weight of 292.77 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(diethoxymethyl)indole-5-carbonitrile is sourced from PubChem (CID 10851235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).