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

C22H25N3O2 — CID 71696145

IUPAC3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile
SMILESCC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2cccc(C#N)c12
InChIInChI=1S/C22H25N3O2/c1-13(18-12-24-19-4-2-3-15(11-23)21(18)19)5-20(26)25-16-6-14-7-17(25)10-22(27,8-14)9-16/h2-4,12-14,16-17,24,27H,5-10H2,1H3
InChIKeyLZZDRXOQLXEIHK-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.44
Rot. Bonds3

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

3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile (PubChem CID 71696145) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile.

Molecular Properties

Compound Name3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile
PubChem CID71696145
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile
SMILESCC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2cccc(C#N)c12
InChIInChI=1S/C22H25N3O2/c1-13(18-12-24-19-4-2-3-15(11-23)21(18)19)5-20(26)25-16-6-14-7-17(25)10-22(27,8-14)9-16/h2-4,12-14,16-17,24,27H,5-10H2,1H3
InChIKeyLZZDRXOQLXEIHK-UHFFFAOYSA-N
XLogP3.44
TPSA80.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile?
The IUPAC name of 3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile (CID 71696145) is 3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile.
What is the SMILES notation for 3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile?
The canonical SMILES for 3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile is CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2cccc(C#N)c12.
What is the InChIKey of 3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile?
The InChIKey is LZZDRXOQLXEIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-13(18-12-24-19-4-2-3-15(11-23)21(18)19)5-20(26)25-16-6-14-7-17(25)10-22(27,8-14)9-16/h2-4,12-14,16-17,24,27H,5-10H2,1H3.
What are the key properties of 3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile?
3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile has a molecular weight of 363.46 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-4-carbonitrile is sourced from PubChem (CID 71696145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).