2-methyl-1-[2-(6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]indole-3-carbonitrile

C20H22N4O2 — CID 78085304

IUPAC2-methyl-1-[2-(6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]indole-3-carbonitrile
SMILESCc1c(C#N)c2ccccc2n1CC(=O)N1CC2CCC(C1)N(C)C2=O
InChIInChI=1S/C20H22N4O2/c1-13-17(9-21)16-5-3-4-6-18(16)24(13)12-19(25)23-10-14-7-8-15(11-23)22(2)20(14)26/h3-6,14-15H,7-8,10-12H2,1-2H3
InChIKeyGMXPAUHXUZDESO-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.90
Rot. Bonds2

About 2-methyl-1-[2-(6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]indole-3-carbonitrile

2-methyl-1-[2-(6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]indole-3-carbonitrile (PubChem CID 78085304) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-methyl-1-[2-(6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]indole-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-1-[2-(6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]indole-3-carbonitrile
PubChem CID78085304
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-methyl-1-[2-(6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]indole-3-carbonitrile
SMILESCc1c(C#N)c2ccccc2n1CC(=O)N1CC2CCC(C1)N(C)C2=O
InChIInChI=1S/C20H22N4O2/c1-13-17(9-21)16-5-3-4-6-18(16)24(13)12-19(25)23-10-14-7-8-15(11-23)22(2)20(14)26/h3-6,14-15H,7-8,10-12H2,1-2H3
InChIKeyGMXPAUHXUZDESO-UHFFFAOYSA-N
XLogP1.90
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]indole-3-carbonitrile?
The IUPAC name of 2-methyl-1-[2-(6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]indole-3-carbonitrile (CID 78085304) is 2-methyl-1-[2-(6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]indole-3-carbonitrile.
What is the SMILES notation for 2-methyl-1-[2-(6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]indole-3-carbonitrile?
The canonical SMILES for 2-methyl-1-[2-(6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]indole-3-carbonitrile is Cc1c(C#N)c2ccccc2n1CC(=O)N1CC2CCC(C1)N(C)C2=O.
What is the InChIKey of 2-methyl-1-[2-(6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]indole-3-carbonitrile?
The InChIKey is GMXPAUHXUZDESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-13-17(9-21)16-5-3-4-6-18(16)24(13)12-19(25)23-10-14-7-8-15(11-23)22(2)20(14)26/h3-6,14-15H,7-8,10-12H2,1-2H3.
What are the key properties of 2-methyl-1-[2-(6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]indole-3-carbonitrile?
2-methyl-1-[2-(6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]indole-3-carbonitrile has a molecular weight of 350.42 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]indole-3-carbonitrile is sourced from PubChem (CID 78085304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).