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

C22H30N2O3 — CID 129115228

IUPAC1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(5-methoxy-4-methyl-1H-indol-3-yl)butan-1-one
SMILESCCC1CC2(O)CC(C2)N1C(=O)CC(C)c1c[nH]c2ccc(OC)c(C)c12
InChIInChI=1S/C22H30N2O3/c1-5-15-9-22(26)10-16(11-22)24(15)20(25)8-13(2)17-12-23-18-6-7-19(27-4)14(3)21(17)18/h6-7,12-13,15-16,23,26H,5,8-11H2,1-4H3
InChIKeyUPILKHRZWJIGGO-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.88
Rot. Bonds5

About 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

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 (PubChem CID 129115228) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(5-methoxy-4-methyl-1H-indol-3-yl)butan-1-one
PubChem CID129115228
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(5-methoxy-4-methyl-1H-indol-3-yl)butan-1-one
SMILESCCC1CC2(O)CC(C2)N1C(=O)CC(C)c1c[nH]c2ccc(OC)c(C)c12
InChIInChI=1S/C22H30N2O3/c1-5-15-9-22(26)10-16(11-22)24(15)20(25)8-13(2)17-12-23-18-6-7-19(27-4)14(3)21(17)18/h6-7,12-13,15-16,23,26H,5,8-11H2,1-4H3
InChIKeyUPILKHRZWJIGGO-UHFFFAOYSA-N
XLogP3.88
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1CC2(O)CC(C2)N1C(=O)CC(C)c1c[nH]c2ccc(OC)c(C)c12.
What is the InChIKey of 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?
The InChIKey is UPILKHRZWJIGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-5-15-9-22(26)10-16(11-22)24(15)20(25)8-13(2)17-12-23-18-6-7-19(27-4)14(3)21(17)18/h6-7,12-13,15-16,23,26H,5,8-11H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 370.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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-(5-methoxy-4-methyl-1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 129115228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).