1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile

C17H10ClN3 — CID 107918981

IUPAC1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile
SMILESN#Cc1ccc(Cn2ccc3c(C#N)cccc32)c(Cl)c1
InChIInChI=1S/C17H10ClN3/c18-16-8-12(9-19)4-5-14(16)11-21-7-6-15-13(10-20)2-1-3-17(15)21/h1-8H,11H2
InChIKeyZJUAQKLXLPXGOG-UHFFFAOYSA-N
MW291.74 g/mol
LogP4.09
Rot. Bonds2

About 1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile

1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile (PubChem CID 107918981) has the molecular formula C17H10ClN3 and a molecular weight of 291.74 g/mol. Its IUPAC name is 1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile
PubChem CID107918981
Molecular FormulaC17H10ClN3
Molecular Weight291.74 g/mol
Exact Mass291.06
IUPAC Name1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile
SMILESN#Cc1ccc(Cn2ccc3c(C#N)cccc32)c(Cl)c1
InChIInChI=1S/C17H10ClN3/c18-16-8-12(9-19)4-5-14(16)11-21-7-6-15-13(10-20)2-1-3-17(15)21/h1-8H,11H2
InChIKeyZJUAQKLXLPXGOG-UHFFFAOYSA-N
XLogP4.09
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile
CID 102670424
1-[(3-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918998
1-[(2,4-difluorophenyl)methyl]indole-4-carbonitrile
CID 107919059
1-[(2-cyano-3-pyridinyl)methyl]indole-4-carbonitrile
CID 107919175
3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile
CID 102670377
3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile
CID 102911207
1-[(4-aminophenyl)methyl]indole-4-carbonitrile
CID 107918478
4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile
CID 102915523
1-(cyanomethyl)indole-4-carbonitrile
CID 107919207
1-[(2-chloro-4-fluorophenyl)methyl]indole-6-carbonitrile
CID 91690038
4-chloro-1-[(2-chloro-4-methylphenyl)methyl]indole
CID 106870007
1-(2-aminoethyl)indole-4-carbonitrile
CID 103846349

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile?
The IUPAC name of 1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile (CID 107918981) is 1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile.
What is the SMILES notation for 1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile?
The canonical SMILES for 1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile is N#Cc1ccc(Cn2ccc3c(C#N)cccc32)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile?
The InChIKey is ZJUAQKLXLPXGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3/c18-16-8-12(9-19)4-5-14(16)11-21-7-6-15-13(10-20)2-1-3-17(15)21/h1-8H,11H2.
What are the key properties of 1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile?
1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile has a molecular weight of 291.74 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile is sourced from PubChem (CID 107918981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).