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

C21H28N2O2 — CID 129115061

IUPAC1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one
SMILESCCC1CC2(O)CC(C2)N1C(=O)CC(C)c1c[nH]c2cccc(C)c12
InChIInChI=1S/C21H28N2O2/c1-4-15-9-21(25)10-16(11-21)23(15)19(24)8-14(3)17-12-22-18-7-5-6-13(2)20(17)18/h5-7,12,14-16,22,25H,4,8-11H2,1-3H3
InChIKeyCXXLLMYLTCSTRH-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.87
Rot. Bonds4

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

1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one (PubChem CID 129115061) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 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)butan-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)butan-1-one
PubChem CID129115061
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one
SMILESCCC1CC2(O)CC(C2)N1C(=O)CC(C)c1c[nH]c2cccc(C)c12
InChIInChI=1S/C21H28N2O2/c1-4-15-9-21(25)10-16(11-21)23(15)19(24)8-14(3)17-12-22-18-7-5-6-13(2)20(17)18/h5-7,12,14-16,22,25H,4,8-11H2,1-3H3
InChIKeyCXXLLMYLTCSTRH-UHFFFAOYSA-N
XLogP3.87
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(5-methoxy-4-methyl-1H-indol-3-yl)butan-1-one
CID 129115228
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
1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one
CID 129113529
2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid
CID 71696274
1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)-3-phenylpropan-1-one
CID 71696464
3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)butan-1-one
CID 129115118
3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one
CID 71696468
2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile
CID 129113755
1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one
CID 71696537
3-ethyl-2-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-2-azabicyclo[3.1.1]heptane-5-carboxylic acid
CID 129115091
3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one
CID 121257442
2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-6-carboxylic acid
CID 118073190

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)butan-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)butan-1-one (CID 129115061) is 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-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)butan-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)butan-1-one is CCC1CC2(O)CC(C2)N1C(=O)CC(C)c1c[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)butan-1-one?
The InChIKey is CXXLLMYLTCSTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-4-15-9-21(25)10-16(11-21)23(15)19(24)8-14(3)17-12-22-18-7-5-6-13(2)20(17)18/h5-7,12,14-16,22,25H,4,8-11H2,1-3H3.
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)butan-1-one?
1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one has a molecular weight of 340.47 g/mol, XLogP of 3.87, 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)butan-1-one is sourced from PubChem (CID 129115061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).