3-[1-methyl-5-(1-methyl-2-methylidene-6-oxo-1,3-diazinan-4-yl)indol-3-yl]benzonitrile

C22H20N4O — CID 145462082

IUPAC3-[1-methyl-5-(1-methyl-2-methylidene-6-oxo-1,3-diazinan-4-yl)indol-3-yl]benzonitrile
SMILESC=C1NC(c2ccc3c(c2)c(-c2cccc(C#N)c2)cn3C)CC(=O)N1C
InChIInChI=1S/C22H20N4O/c1-14-24-20(11-22(27)26(14)3)17-7-8-21-18(10-17)19(13-25(21)2)16-6-4-5-15(9-16)12-23/h4-10,13,20,24H,1,11H2,2-3H3
InChIKeyOURAQFZBMBKZBI-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.68
Rot. Bonds2

About 3-[1-methyl-5-(1-methyl-2-methylidene-6-oxo-1,3-diazinan-4-yl)indol-3-yl]benzonitrile

3-[1-methyl-5-(1-methyl-2-methylidene-6-oxo-1,3-diazinan-4-yl)indol-3-yl]benzonitrile (PubChem CID 145462082) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[1-methyl-5-(1-methyl-2-methylidene-6-oxo-1,3-diazinan-4-yl)indol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-methyl-5-(1-methyl-2-methylidene-6-oxo-1,3-diazinan-4-yl)indol-3-yl]benzonitrile
PubChem CID145462082
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name3-[1-methyl-5-(1-methyl-2-methylidene-6-oxo-1,3-diazinan-4-yl)indol-3-yl]benzonitrile
SMILESC=C1NC(c2ccc3c(c2)c(-c2cccc(C#N)c2)cn3C)CC(=O)N1C
InChIInChI=1S/C22H20N4O/c1-14-24-20(11-22(27)26(14)3)17-7-8-21-18(10-17)19(13-25(21)2)16-6-4-5-15(9-16)12-23/h4-10,13,20,24H,1,11H2,2-3H3
InChIKeyOURAQFZBMBKZBI-UHFFFAOYSA-N
XLogP3.68
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-5-(1-methyl-2-methylidene-6-oxo-1,3-diazinan-4-yl)indol-3-yl]benzonitrile?
The IUPAC name of 3-[1-methyl-5-(1-methyl-2-methylidene-6-oxo-1,3-diazinan-4-yl)indol-3-yl]benzonitrile (CID 145462082) is 3-[1-methyl-5-(1-methyl-2-methylidene-6-oxo-1,3-diazinan-4-yl)indol-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-methyl-5-(1-methyl-2-methylidene-6-oxo-1,3-diazinan-4-yl)indol-3-yl]benzonitrile?
The canonical SMILES for 3-[1-methyl-5-(1-methyl-2-methylidene-6-oxo-1,3-diazinan-4-yl)indol-3-yl]benzonitrile is C=C1NC(c2ccc3c(c2)c(-c2cccc(C#N)c2)cn3C)CC(=O)N1C.
What is the InChIKey of 3-[1-methyl-5-(1-methyl-2-methylidene-6-oxo-1,3-diazinan-4-yl)indol-3-yl]benzonitrile?
The InChIKey is OURAQFZBMBKZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c1-14-24-20(11-22(27)26(14)3)17-7-8-21-18(10-17)19(13-25(21)2)16-6-4-5-15(9-16)12-23/h4-10,13,20,24H,1,11H2,2-3H3.
What are the key properties of 3-[1-methyl-5-(1-methyl-2-methylidene-6-oxo-1,3-diazinan-4-yl)indol-3-yl]benzonitrile?
3-[1-methyl-5-(1-methyl-2-methylidene-6-oxo-1,3-diazinan-4-yl)indol-3-yl]benzonitrile has a molecular weight of 356.43 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-5-(1-methyl-2-methylidene-6-oxo-1,3-diazinan-4-yl)indol-3-yl]benzonitrile is sourced from PubChem (CID 145462082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).