3-chloro-2-(4-methoxyphenyl)-1-methylindole-5,6-dicarbonitrile

C18H12ClN3O — CID 118727528

IUPAC3-chloro-2-(4-methoxyphenyl)-1-methylindole-5,6-dicarbonitrile
SMILESCOc1ccc(-c2c(Cl)c3cc(C#N)c(C#N)cc3n2C)cc1
InChIInChI=1S/C18H12ClN3O/c1-22-16-8-13(10-21)12(9-20)7-15(16)17(19)18(22)11-3-5-14(23-2)6-4-11/h3-8H,1-2H3
InChIKeySSYGEVWUKMRPPP-UHFFFAOYSA-N
MW321.77 g/mol
LogP4.25
Rot. Bonds2

About 3-chloro-2-(4-methoxyphenyl)-1-methylindole-5,6-dicarbonitrile

3-chloro-2-(4-methoxyphenyl)-1-methylindole-5,6-dicarbonitrile (PubChem CID 118727528) has the molecular formula C18H12ClN3O and a molecular weight of 321.77 g/mol. Its IUPAC name is 3-chloro-2-(4-methoxyphenyl)-1-methylindole-5,6-dicarbonitrile.

Molecular Properties

Compound Name3-chloro-2-(4-methoxyphenyl)-1-methylindole-5,6-dicarbonitrile
PubChem CID118727528
Molecular FormulaC18H12ClN3O
Molecular Weight321.77 g/mol
Exact Mass321.07
IUPAC Name3-chloro-2-(4-methoxyphenyl)-1-methylindole-5,6-dicarbonitrile
SMILESCOc1ccc(-c2c(Cl)c3cc(C#N)c(C#N)cc3n2C)cc1
InChIInChI=1S/C18H12ClN3O/c1-22-16-8-13(10-21)12(9-20)7-15(16)17(19)18(22)11-3-5-14(23-2)6-4-11/h3-8H,1-2H3
InChIKeySSYGEVWUKMRPPP-UHFFFAOYSA-N
XLogP4.25
TPSA61.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-hydroxy-3-(4-methoxyphenyl)indole-5,6-dicarbonitrile
CID 45490315
3-(hydroxymethyl)-1-methoxy-2-(4-methoxyphenyl)indole-5,6-dicarbonitrile
CID 127046560
2-(4-methoxyphenyl)-1-oxidoindole-5,6-dicarbonitrile
CID 51802202
6-methoxy-1-methyl-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile
CID 143184569
2-chloro-5-methoxy-1-methylindole-3-carbonitrile
CID 82268864
2-methoxy-5-(4-methoxyphenyl)benzonitrile
CID 59113876
2-[4-(azetidine-1-carbonyl)phenyl]-5-methoxy-1-methylindole-3-carbonitrile
CID 143185147
7-methoxy-9-methylcarbazole-2-carbonitrile
CID 10847401
5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile
CID 71176607
2-(4-chlorophenyl)-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 3265312
2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-6-methoxy-1-methylindole-3-carbonitrile
CID 143183947
2-(4-methoxyphenyl)-1-methylindole-5-carbonitrile
CID 21432563

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-methoxyphenyl)-1-methylindole-5,6-dicarbonitrile?
The IUPAC name of 3-chloro-2-(4-methoxyphenyl)-1-methylindole-5,6-dicarbonitrile (CID 118727528) is 3-chloro-2-(4-methoxyphenyl)-1-methylindole-5,6-dicarbonitrile.
What is the SMILES notation for 3-chloro-2-(4-methoxyphenyl)-1-methylindole-5,6-dicarbonitrile?
The canonical SMILES for 3-chloro-2-(4-methoxyphenyl)-1-methylindole-5,6-dicarbonitrile is COc1ccc(-c2c(Cl)c3cc(C#N)c(C#N)cc3n2C)cc1.
What is the InChIKey of 3-chloro-2-(4-methoxyphenyl)-1-methylindole-5,6-dicarbonitrile?
The InChIKey is SSYGEVWUKMRPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O/c1-22-16-8-13(10-21)12(9-20)7-15(16)17(19)18(22)11-3-5-14(23-2)6-4-11/h3-8H,1-2H3.
What are the key properties of 3-chloro-2-(4-methoxyphenyl)-1-methylindole-5,6-dicarbonitrile?
3-chloro-2-(4-methoxyphenyl)-1-methylindole-5,6-dicarbonitrile has a molecular weight of 321.77 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-methoxyphenyl)-1-methylindole-5,6-dicarbonitrile is sourced from PubChem (CID 118727528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).