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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).