1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one

C20H26N2O2 — CID 129115281

IUPAC1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one
SMILESCCC1CC2(O)CC(C2)N1C(=O)CCc1c[nH]c2cccc(C)c12
InChIInChI=1S/C20H26N2O2/c1-3-15-9-20(24)10-16(11-20)22(15)18(23)8-7-14-12-21-17-6-4-5-13(2)19(14)17/h4-6,12,15-16,21,24H,3,7-11H2,1-2H3
InChIKeyUITBWFOZHFANIR-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.31
Rot. Bonds4

About 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one

1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one (PubChem CID 129115281) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one
PubChem CID129115281
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one
SMILESCCC1CC2(O)CC(C2)N1C(=O)CCc1c[nH]c2cccc(C)c12
InChIInChI=1S/C20H26N2O2/c1-3-15-9-20(24)10-16(11-20)22(15)18(23)8-7-14-12-21-17-6-4-5-13(2)19(14)17/h4-6,12,15-16,21,24H,3,7-11H2,1-2H3
InChIKeyUITBWFOZHFANIR-UHFFFAOYSA-N
XLogP3.31
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one?
The IUPAC name of 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one (CID 129115281) is 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one?
The canonical SMILES for 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one is CCC1CC2(O)CC(C2)N1C(=O)CCc1c[nH]c2cccc(C)c12.
What is the InChIKey of 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one?
The InChIKey is UITBWFOZHFANIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-3-15-9-20(24)10-16(11-20)22(15)18(23)8-7-14-12-21-17-6-4-5-13(2)19(14)17/h4-6,12,15-16,21,24H,3,7-11H2,1-2H3.
What are the key properties of 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one?
1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one has a molecular weight of 326.44 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 129115281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).