2-[4-methoxy-6-(2,4,6-trichlorophenyl)-1H-indol-3-yl]acetonitrile

C17H11Cl3N2O — CID 118821897

IUPAC2-[4-methoxy-6-(2,4,6-trichlorophenyl)-1H-indol-3-yl]acetonitrile
SMILESCOc1cc(-c2c(Cl)cc(Cl)cc2Cl)cc2[nH]cc(CC#N)c12
InChIInChI=1S/C17H11Cl3N2O/c1-23-15-5-10(16-12(19)6-11(18)7-13(16)20)4-14-17(15)9(2-3-21)8-22-14/h4-8,22H,2H2,1H3
InChIKeyCMUZVEPAZCAHJD-UHFFFAOYSA-N
MW365.65 g/mol
LogP5.87
Rot. Bonds3

About 2-[4-methoxy-6-(2,4,6-trichlorophenyl)-1H-indol-3-yl]acetonitrile

2-[4-methoxy-6-(2,4,6-trichlorophenyl)-1H-indol-3-yl]acetonitrile (PubChem CID 118821897) has the molecular formula C17H11Cl3N2O and a molecular weight of 365.65 g/mol. Its IUPAC name is 2-[4-methoxy-6-(2,4,6-trichlorophenyl)-1H-indol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-methoxy-6-(2,4,6-trichlorophenyl)-1H-indol-3-yl]acetonitrile
PubChem CID118821897
Molecular FormulaC17H11Cl3N2O
Molecular Weight365.65 g/mol
Exact Mass363.99
IUPAC Name2-[4-methoxy-6-(2,4,6-trichlorophenyl)-1H-indol-3-yl]acetonitrile
SMILESCOc1cc(-c2c(Cl)cc(Cl)cc2Cl)cc2[nH]cc(CC#N)c12
InChIInChI=1S/C17H11Cl3N2O/c1-23-15-5-10(16-12(19)6-11(18)7-13(16)20)4-14-17(15)9(2-3-21)8-22-14/h4-8,22H,2H2,1H3
InChIKeyCMUZVEPAZCAHJD-UHFFFAOYSA-N
XLogP5.87
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.65
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-6-(2,4,6-trichlorophenyl)-1H-indol-3-yl]acetonitrile?
The IUPAC name of 2-[4-methoxy-6-(2,4,6-trichlorophenyl)-1H-indol-3-yl]acetonitrile (CID 118821897) is 2-[4-methoxy-6-(2,4,6-trichlorophenyl)-1H-indol-3-yl]acetonitrile.
What is the SMILES notation for 2-[4-methoxy-6-(2,4,6-trichlorophenyl)-1H-indol-3-yl]acetonitrile?
The canonical SMILES for 2-[4-methoxy-6-(2,4,6-trichlorophenyl)-1H-indol-3-yl]acetonitrile is COc1cc(-c2c(Cl)cc(Cl)cc2Cl)cc2[nH]cc(CC#N)c12.
What is the InChIKey of 2-[4-methoxy-6-(2,4,6-trichlorophenyl)-1H-indol-3-yl]acetonitrile?
The InChIKey is CMUZVEPAZCAHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N2O/c1-23-15-5-10(16-12(19)6-11(18)7-13(16)20)4-14-17(15)9(2-3-21)8-22-14/h4-8,22H,2H2,1H3.
What are the key properties of 2-[4-methoxy-6-(2,4,6-trichlorophenyl)-1H-indol-3-yl]acetonitrile?
2-[4-methoxy-6-(2,4,6-trichlorophenyl)-1H-indol-3-yl]acetonitrile has a molecular weight of 365.65 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-6-(2,4,6-trichlorophenyl)-1H-indol-3-yl]acetonitrile is sourced from PubChem (CID 118821897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).