2-[4-(2-chloro-4-cyanophenoxy)phenyl]-1H-indole-6-carbonitrile

C22H12ClN3O — CID 45139448

IUPAC2-[4-(2-chloro-4-cyanophenoxy)phenyl]-1H-indole-6-carbonitrile
SMILESN#Cc1ccc(Oc2ccc(-c3cc4ccc(C#N)cc4[nH]3)cc2)c(Cl)c1
InChIInChI=1S/C22H12ClN3O/c23-19-9-14(12-24)2-8-22(19)27-18-6-4-16(5-7-18)21-11-17-3-1-15(13-25)10-20(17)26-21/h1-11,26H
InChIKeyAXLZJAMYJPQUDK-UHFFFAOYSA-N
MW369.81 g/mol
LogP6.02
Rot. Bonds3

About 2-[4-(2-chloro-4-cyanophenoxy)phenyl]-1H-indole-6-carbonitrile

2-[4-(2-chloro-4-cyanophenoxy)phenyl]-1H-indole-6-carbonitrile (PubChem CID 45139448) has the molecular formula C22H12ClN3O and a molecular weight of 369.81 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-cyanophenoxy)phenyl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name2-[4-(2-chloro-4-cyanophenoxy)phenyl]-1H-indole-6-carbonitrile
PubChem CID45139448
Molecular FormulaC22H12ClN3O
Molecular Weight369.81 g/mol
Exact Mass369.07
IUPAC Name2-[4-(2-chloro-4-cyanophenoxy)phenyl]-1H-indole-6-carbonitrile
SMILESN#Cc1ccc(Oc2ccc(-c3cc4ccc(C#N)cc4[nH]3)cc2)c(Cl)c1
InChIInChI=1S/C22H12ClN3O/c23-19-9-14(12-24)2-8-22(19)27-18-6-4-16(5-7-18)21-11-17-3-1-15(13-25)10-20(17)26-21/h1-11,26H
InChIKeyAXLZJAMYJPQUDK-UHFFFAOYSA-N
XLogP6.02
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.81
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-cyanophenoxy)phenyl]-1H-indole-6-carbonitrile?
The IUPAC name of 2-[4-(2-chloro-4-cyanophenoxy)phenyl]-1H-indole-6-carbonitrile (CID 45139448) is 2-[4-(2-chloro-4-cyanophenoxy)phenyl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 2-[4-(2-chloro-4-cyanophenoxy)phenyl]-1H-indole-6-carbonitrile?
The canonical SMILES for 2-[4-(2-chloro-4-cyanophenoxy)phenyl]-1H-indole-6-carbonitrile is N#Cc1ccc(Oc2ccc(-c3cc4ccc(C#N)cc4[nH]3)cc2)c(Cl)c1.
What is the InChIKey of 2-[4-(2-chloro-4-cyanophenoxy)phenyl]-1H-indole-6-carbonitrile?
The InChIKey is AXLZJAMYJPQUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClN3O/c23-19-9-14(12-24)2-8-22(19)27-18-6-4-16(5-7-18)21-11-17-3-1-15(13-25)10-20(17)26-21/h1-11,26H.
What are the key properties of 2-[4-(2-chloro-4-cyanophenoxy)phenyl]-1H-indole-6-carbonitrile?
2-[4-(2-chloro-4-cyanophenoxy)phenyl]-1H-indole-6-carbonitrile has a molecular weight of 369.81 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-cyanophenoxy)phenyl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 45139448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).