4-chloro-3-[4-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-2-carbonitrile

C23H26ClN3O — CID 123590559

IUPAC4-chloro-3-[4-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-2-carbonitrile
SMILESCC(CC(=O)N1C2CC3CC1CC(C)(C3)C2)c1c(C#N)[nH]c2cccc(Cl)c12
InChIInChI=1S/C23H26ClN3O/c1-13(21-19(12-25)26-18-5-3-4-17(24)22(18)21)6-20(28)27-15-7-14-8-16(27)11-23(2,9-14)10-15/h3-5,13-16,26H,6-11H2,1-2H3
InChIKeyONRSIJXUUUAIRZ-UHFFFAOYSA-N
MW395.93 g/mol
LogP5.37
Rot. Bonds3

About 4-chloro-3-[4-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-2-carbonitrile

4-chloro-3-[4-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-2-carbonitrile (PubChem CID 123590559) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is 4-chloro-3-[4-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-2-carbonitrile.

Molecular Properties

Compound Name4-chloro-3-[4-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-2-carbonitrile
PubChem CID123590559
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC Name4-chloro-3-[4-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-2-carbonitrile
SMILESCC(CC(=O)N1C2CC3CC1CC(C)(C3)C2)c1c(C#N)[nH]c2cccc(Cl)c12
InChIInChI=1S/C23H26ClN3O/c1-13(21-19(12-25)26-18-5-3-4-17(24)22(18)21)6-20(28)27-15-7-14-8-16(27)11-23(2,9-14)10-15/h3-5,13-16,26H,6-11H2,1-2H3
InChIKeyONRSIJXUUUAIRZ-UHFFFAOYSA-N
XLogP5.37
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-2-carbonitrile?
The IUPAC name of 4-chloro-3-[4-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-2-carbonitrile (CID 123590559) is 4-chloro-3-[4-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-2-carbonitrile.
What is the SMILES notation for 4-chloro-3-[4-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-2-carbonitrile?
The canonical SMILES for 4-chloro-3-[4-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-2-carbonitrile is CC(CC(=O)N1C2CC3CC1CC(C)(C3)C2)c1c(C#N)[nH]c2cccc(Cl)c12.
What is the InChIKey of 4-chloro-3-[4-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-2-carbonitrile?
The InChIKey is ONRSIJXUUUAIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O/c1-13(21-19(12-25)26-18-5-3-4-17(24)22(18)21)6-20(28)27-15-7-14-8-16(27)11-23(2,9-14)10-15/h3-5,13-16,26H,6-11H2,1-2H3.
What are the key properties of 4-chloro-3-[4-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-2-carbonitrile?
4-chloro-3-[4-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-2-carbonitrile has a molecular weight of 395.93 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-2-carbonitrile is sourced from PubChem (CID 123590559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).