3-chloro-4-[(2-phenyl-1H-indol-5-yl)oxy]benzonitrile

C21H13ClN2O — CID 10831330

IUPAC3-chloro-4-[(2-phenyl-1H-indol-5-yl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc3[nH]c(-c4ccccc4)cc3c2)c(Cl)c1
InChIInChI=1S/C21H13ClN2O/c22-18-10-14(13-23)6-9-21(18)25-17-7-8-19-16(11-17)12-20(24-19)15-4-2-1-3-5-15/h1-12,24H
InChIKeyZDLWTVVOFZGIDL-UHFFFAOYSA-N
MW344.80 g/mol
LogP6.15
Rot. Bonds3

About 3-chloro-4-[(2-phenyl-1H-indol-5-yl)oxy]benzonitrile

3-chloro-4-[(2-phenyl-1H-indol-5-yl)oxy]benzonitrile (PubChem CID 10831330) has the molecular formula C21H13ClN2O and a molecular weight of 344.80 g/mol. Its IUPAC name is 3-chloro-4-[(2-phenyl-1H-indol-5-yl)oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2-phenyl-1H-indol-5-yl)oxy]benzonitrile
PubChem CID10831330
Molecular FormulaC21H13ClN2O
Molecular Weight344.80 g/mol
Exact Mass344.07
IUPAC Name3-chloro-4-[(2-phenyl-1H-indol-5-yl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc3[nH]c(-c4ccccc4)cc3c2)c(Cl)c1
InChIInChI=1S/C21H13ClN2O/c22-18-10-14(13-23)6-9-21(18)25-17-7-8-19-16(11-17)12-20(24-19)15-4-2-1-3-5-15/h1-12,24H
InChIKeyZDLWTVVOFZGIDL-UHFFFAOYSA-N
XLogP6.15
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.80
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-phenyl-1H-indol-5-yl)oxy]benzonitrile?
The IUPAC name of 3-chloro-4-[(2-phenyl-1H-indol-5-yl)oxy]benzonitrile (CID 10831330) is 3-chloro-4-[(2-phenyl-1H-indol-5-yl)oxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2-phenyl-1H-indol-5-yl)oxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2-phenyl-1H-indol-5-yl)oxy]benzonitrile is N#Cc1ccc(Oc2ccc3[nH]c(-c4ccccc4)cc3c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2-phenyl-1H-indol-5-yl)oxy]benzonitrile?
The InChIKey is ZDLWTVVOFZGIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O/c22-18-10-14(13-23)6-9-21(18)25-17-7-8-19-16(11-17)12-20(24-19)15-4-2-1-3-5-15/h1-12,24H.
What are the key properties of 3-chloro-4-[(2-phenyl-1H-indol-5-yl)oxy]benzonitrile?
3-chloro-4-[(2-phenyl-1H-indol-5-yl)oxy]benzonitrile has a molecular weight of 344.80 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-phenyl-1H-indol-5-yl)oxy]benzonitrile is sourced from PubChem (CID 10831330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).