2-[(2,6-dichlorophenyl)methyl]-1,4-dimethylindole-5-carbonitrile

C18H14Cl2N2 — CID 151481745

IUPAC2-[(2,6-dichlorophenyl)methyl]-1,4-dimethylindole-5-carbonitrile
SMILESCc1c(C#N)ccc2c1cc(Cc1c(Cl)cccc1Cl)n2C
InChIInChI=1S/C18H14Cl2N2/c1-11-12(10-21)6-7-18-14(11)8-13(22(18)2)9-15-16(19)4-3-5-17(15)20/h3-8H,9H2,1-2H3
InChIKeyPMPSULPBEUDLJQ-UHFFFAOYSA-N
MW329.23 g/mol
LogP5.26
Rot. Bonds2

About 2-[(2,6-dichlorophenyl)methyl]-1,4-dimethylindole-5-carbonitrile

2-[(2,6-dichlorophenyl)methyl]-1,4-dimethylindole-5-carbonitrile (PubChem CID 151481745) has the molecular formula C18H14Cl2N2 and a molecular weight of 329.23 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-1,4-dimethylindole-5-carbonitrile.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-1,4-dimethylindole-5-carbonitrile
PubChem CID151481745
Molecular FormulaC18H14Cl2N2
Molecular Weight329.23 g/mol
Exact Mass328.05
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-1,4-dimethylindole-5-carbonitrile
SMILESCc1c(C#N)ccc2c1cc(Cc1c(Cl)cccc1Cl)n2C
InChIInChI=1S/C18H14Cl2N2/c1-11-12(10-21)6-7-18-14(11)8-13(22(18)2)9-15-16(19)4-3-5-17(15)20/h3-8H,9H2,1-2H3
InChIKeyPMPSULPBEUDLJQ-UHFFFAOYSA-N
XLogP5.26
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.23
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-1,4-dimethylindole-5-carbonitrile?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-1,4-dimethylindole-5-carbonitrile (CID 151481745) is 2-[(2,6-dichlorophenyl)methyl]-1,4-dimethylindole-5-carbonitrile.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-1,4-dimethylindole-5-carbonitrile?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-1,4-dimethylindole-5-carbonitrile is Cc1c(C#N)ccc2c1cc(Cc1c(Cl)cccc1Cl)n2C.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-1,4-dimethylindole-5-carbonitrile?
The InChIKey is PMPSULPBEUDLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2/c1-11-12(10-21)6-7-18-14(11)8-13(22(18)2)9-15-16(19)4-3-5-17(15)20/h3-8H,9H2,1-2H3.
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-1,4-dimethylindole-5-carbonitrile?
2-[(2,6-dichlorophenyl)methyl]-1,4-dimethylindole-5-carbonitrile has a molecular weight of 329.23 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-1,4-dimethylindole-5-carbonitrile is sourced from PubChem (CID 151481745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).