3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile

C16H10Cl2N2 — CID 102670424

IUPAC3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccc3c(Cl)cccc32)c(Cl)c1
InChIInChI=1S/C16H10Cl2N2/c17-14-2-1-3-16-13(14)6-7-20(16)10-12-5-4-11(9-19)8-15(12)18/h1-8H,10H2
InChIKeyQCPPKWAVHWKURK-UHFFFAOYSA-N
MW301.18 g/mol
LogP4.87
Rot. Bonds2

About 3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile

3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile (PubChem CID 102670424) has the molecular formula C16H10Cl2N2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile
PubChem CID102670424
Molecular FormulaC16H10Cl2N2
Molecular Weight301.18 g/mol
Exact Mass300.02
IUPAC Name3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccc3c(Cl)cccc32)c(Cl)c1
InChIInChI=1S/C16H10Cl2N2/c17-14-2-1-3-16-13(14)6-7-20(16)10-12-5-4-11(9-19)8-15(12)18/h1-8H,10H2
InChIKeyQCPPKWAVHWKURK-UHFFFAOYSA-N
XLogP4.87
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918981
4-chloro-1-[(2-chloro-4-methylphenyl)methyl]indole
CID 106870007
3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile
CID 102670377
4-chloro-1-[(2,4-difluorophenyl)methyl]indole
CID 116623841
4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile
CID 102915523
1-[(2-chloro-4-fluorophenyl)methyl]indole-6-carbonitrile
CID 91690038
3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile
CID 102911207
4-chloro-1-[(2-chloro-5-fluorophenyl)methyl]indole
CID 102620303
4-chloro-1-[(2,5-difluorophenyl)methyl]indole
CID 116623695
1-[(2,6-dichlorophenyl)methyl]indole-5-carbonitrile
CID 91690059
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839
4-chloro-1-[(2-chloro-3-fluorophenyl)methyl]indole
CID 116623871

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile (CID 102670424) is 3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile is N#Cc1ccc(Cn2ccc3c(Cl)cccc32)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile?
The InChIKey is QCPPKWAVHWKURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2/c17-14-2-1-3-16-13(14)6-7-20(16)10-12-5-4-11(9-19)8-15(12)18/h1-8H,10H2.
What are the key properties of 3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile?
3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile has a molecular weight of 301.18 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 102670424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).