2-[(2,6-dichloro-3-cyclopentyloxyphenyl)methyl]-1,4-dimethylindole-6-carbonitrile

C23H22Cl2N2O — CID 145203561

IUPAC2-[(2,6-dichloro-3-cyclopentyloxyphenyl)methyl]-1,4-dimethylindole-6-carbonitrile
SMILESCc1cc(C#N)cc2c1cc(Cc1c(Cl)ccc(OC3CCCC3)c1Cl)n2C
InChIInChI=1S/C23H22Cl2N2O/c1-14-9-15(13-26)10-21-18(14)11-16(27(21)2)12-19-20(24)7-8-22(23(19)25)28-17-5-3-4-6-17/h7-11,17H,3-6,12H2,1-2H3
InChIKeyLSMZDCJEBZLREF-UHFFFAOYSA-N
MW413.35 g/mol
LogP6.58
Rot. Bonds4

About 2-[(2,6-dichloro-3-cyclopentyloxyphenyl)methyl]-1,4-dimethylindole-6-carbonitrile

2-[(2,6-dichloro-3-cyclopentyloxyphenyl)methyl]-1,4-dimethylindole-6-carbonitrile (PubChem CID 145203561) has the molecular formula C23H22Cl2N2O and a molecular weight of 413.35 g/mol. Its IUPAC name is 2-[(2,6-dichloro-3-cyclopentyloxyphenyl)methyl]-1,4-dimethylindole-6-carbonitrile.

Molecular Properties

Compound Name2-[(2,6-dichloro-3-cyclopentyloxyphenyl)methyl]-1,4-dimethylindole-6-carbonitrile
PubChem CID145203561
Molecular FormulaC23H22Cl2N2O
Molecular Weight413.35 g/mol
Exact Mass412.11
IUPAC Name2-[(2,6-dichloro-3-cyclopentyloxyphenyl)methyl]-1,4-dimethylindole-6-carbonitrile
SMILESCc1cc(C#N)cc2c1cc(Cc1c(Cl)ccc(OC3CCCC3)c1Cl)n2C
InChIInChI=1S/C23H22Cl2N2O/c1-14-9-15(13-26)10-21-18(14)11-16(27(21)2)12-19-20(24)7-8-22(23(19)25)28-17-5-3-4-6-17/h7-11,17H,3-6,12H2,1-2H3
InChIKeyLSMZDCJEBZLREF-UHFFFAOYSA-N
XLogP6.58
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-3-cyclopentyloxyphenyl)methyl]-1,4-dimethylindole-6-carbonitrile?
The IUPAC name of 2-[(2,6-dichloro-3-cyclopentyloxyphenyl)methyl]-1,4-dimethylindole-6-carbonitrile (CID 145203561) is 2-[(2,6-dichloro-3-cyclopentyloxyphenyl)methyl]-1,4-dimethylindole-6-carbonitrile.
What is the SMILES notation for 2-[(2,6-dichloro-3-cyclopentyloxyphenyl)methyl]-1,4-dimethylindole-6-carbonitrile?
The canonical SMILES for 2-[(2,6-dichloro-3-cyclopentyloxyphenyl)methyl]-1,4-dimethylindole-6-carbonitrile is Cc1cc(C#N)cc2c1cc(Cc1c(Cl)ccc(OC3CCCC3)c1Cl)n2C.
What is the InChIKey of 2-[(2,6-dichloro-3-cyclopentyloxyphenyl)methyl]-1,4-dimethylindole-6-carbonitrile?
The InChIKey is LSMZDCJEBZLREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O/c1-14-9-15(13-26)10-21-18(14)11-16(27(21)2)12-19-20(24)7-8-22(23(19)25)28-17-5-3-4-6-17/h7-11,17H,3-6,12H2,1-2H3.
What are the key properties of 2-[(2,6-dichloro-3-cyclopentyloxyphenyl)methyl]-1,4-dimethylindole-6-carbonitrile?
2-[(2,6-dichloro-3-cyclopentyloxyphenyl)methyl]-1,4-dimethylindole-6-carbonitrile has a molecular weight of 413.35 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-3-cyclopentyloxyphenyl)methyl]-1,4-dimethylindole-6-carbonitrile is sourced from PubChem (CID 145203561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).