4-(1H-indol-4-yl)-6-methoxy-2-methyl-1-oxoisoquinoline-3-carbonitrile

C20H15N3O2 — CID 68718547

IUPAC4-(1H-indol-4-yl)-6-methoxy-2-methyl-1-oxoisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(C)c(C#N)c(-c3cccc4[nH]ccc34)c2c1
InChIInChI=1S/C20H15N3O2/c1-23-18(11-21)19(14-4-3-5-17-13(14)8-9-22-17)16-10-12(25-2)6-7-15(16)20(23)24/h3-10,22H,1-2H3
InChIKeyKOWYJBLWARUBOR-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.57
Rot. Bonds2

About 4-(1H-indol-4-yl)-6-methoxy-2-methyl-1-oxoisoquinoline-3-carbonitrile

4-(1H-indol-4-yl)-6-methoxy-2-methyl-1-oxoisoquinoline-3-carbonitrile (PubChem CID 68718547) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-(1H-indol-4-yl)-6-methoxy-2-methyl-1-oxoisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1H-indol-4-yl)-6-methoxy-2-methyl-1-oxoisoquinoline-3-carbonitrile
PubChem CID68718547
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name4-(1H-indol-4-yl)-6-methoxy-2-methyl-1-oxoisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(C)c(C#N)c(-c3cccc4[nH]ccc34)c2c1
InChIInChI=1S/C20H15N3O2/c1-23-18(11-21)19(14-4-3-5-17-13(14)8-9-22-17)16-10-12(25-2)6-7-15(16)20(23)24/h3-10,22H,1-2H3
InChIKeyKOWYJBLWARUBOR-UHFFFAOYSA-N
XLogP3.57
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1H-indol-4-yl)-6-methoxy-2-methyl-1-oxoisoquinoline-3-carbonitrile 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 4-(1H-indol-4-yl)-6-methoxy-2-methyl-1-oxoisoquinoline-3-carbonitrile?
The IUPAC name of 4-(1H-indol-4-yl)-6-methoxy-2-methyl-1-oxoisoquinoline-3-carbonitrile (CID 68718547) is 4-(1H-indol-4-yl)-6-methoxy-2-methyl-1-oxoisoquinoline-3-carbonitrile.
What is the SMILES notation for 4-(1H-indol-4-yl)-6-methoxy-2-methyl-1-oxoisoquinoline-3-carbonitrile?
The canonical SMILES for 4-(1H-indol-4-yl)-6-methoxy-2-methyl-1-oxoisoquinoline-3-carbonitrile is COc1ccc2c(=O)n(C)c(C#N)c(-c3cccc4[nH]ccc34)c2c1.
What is the InChIKey of 4-(1H-indol-4-yl)-6-methoxy-2-methyl-1-oxoisoquinoline-3-carbonitrile?
The InChIKey is KOWYJBLWARUBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c1-23-18(11-21)19(14-4-3-5-17-13(14)8-9-22-17)16-10-12(25-2)6-7-15(16)20(23)24/h3-10,22H,1-2H3.
What are the key properties of 4-(1H-indol-4-yl)-6-methoxy-2-methyl-1-oxoisoquinoline-3-carbonitrile?
4-(1H-indol-4-yl)-6-methoxy-2-methyl-1-oxoisoquinoline-3-carbonitrile has a molecular weight of 329.36 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-4-yl)-6-methoxy-2-methyl-1-oxoisoquinoline-3-carbonitrile is sourced from PubChem (CID 68718547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).