3-ethoxy-4-methyl-1-(1-methylindazol-3-yl)pentan-2-one

C16H22N2O2 — CID 116708638

IUPAC3-ethoxy-4-methyl-1-(1-methylindazol-3-yl)pentan-2-one
SMILESCCOC(C(=O)Cc1nn(C)c2ccccc12)C(C)C
InChIInChI=1S/C16H22N2O2/c1-5-20-16(11(2)3)15(19)10-13-12-8-6-7-9-14(12)18(4)17-13/h6-9,11,16H,5,10H2,1-4H3
InChIKeySBQXTGBXGDESLI-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.75
Rot. Bonds6

About 3-ethoxy-4-methyl-1-(1-methylindazol-3-yl)pentan-2-one

3-ethoxy-4-methyl-1-(1-methylindazol-3-yl)pentan-2-one (PubChem CID 116708638) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-ethoxy-4-methyl-1-(1-methylindazol-3-yl)pentan-2-one.

Molecular Properties

Compound Name3-ethoxy-4-methyl-1-(1-methylindazol-3-yl)pentan-2-one
PubChem CID116708638
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-ethoxy-4-methyl-1-(1-methylindazol-3-yl)pentan-2-one
SMILESCCOC(C(=O)Cc1nn(C)c2ccccc12)C(C)C
InChIInChI=1S/C16H22N2O2/c1-5-20-16(11(2)3)15(19)10-13-12-8-6-7-9-14(12)18(4)17-13/h6-9,11,16H,5,10H2,1-4H3
InChIKeySBQXTGBXGDESLI-UHFFFAOYSA-N
XLogP2.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-1-(1-methylindazol-3-yl)hexan-2-one
CID 116707739
4-methyl-1-(1-methylindazol-3-yl)hexan-2-one
CID 115778384
2-[methyl-[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid
CID 122107519
3-amino-1-(1-methylindazol-3-yl)hex-5-en-2-one
CID 116606953
3-(aminomethyl)-1-(1-methylindazol-3-yl)hexan-2-one
CID 116574544
3-methyl-2-[[2-(1-methylindazol-3-yl)acetyl]amino]butanoic acid
CID 122107082
2-(1-methylindazol-3-yl)acetamide
CID 67465474
(2R)-2-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid
CID 122107924
3-ethoxy-4,4-dimethyl-1-(1-methylindazol-3-yl)pentan-2-ol
CID 116713352
1-amino-3-(1-methylindazol-3-yl)-1-thiophen-2-ylpropan-2-one
CID 116601574
(2R)-2-[(1-methylindazol-3-yl)methylamino]propanoic acid
CID 83195291
3,3-dimethyl-2-[(1-methylindazol-3-yl)methyl]butanoic acid
CID 83137512

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-methyl-1-(1-methylindazol-3-yl)pentan-2-one?
The IUPAC name of 3-ethoxy-4-methyl-1-(1-methylindazol-3-yl)pentan-2-one (CID 116708638) is 3-ethoxy-4-methyl-1-(1-methylindazol-3-yl)pentan-2-one.
What is the SMILES notation for 3-ethoxy-4-methyl-1-(1-methylindazol-3-yl)pentan-2-one?
The canonical SMILES for 3-ethoxy-4-methyl-1-(1-methylindazol-3-yl)pentan-2-one is CCOC(C(=O)Cc1nn(C)c2ccccc12)C(C)C.
What is the InChIKey of 3-ethoxy-4-methyl-1-(1-methylindazol-3-yl)pentan-2-one?
The InChIKey is SBQXTGBXGDESLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-5-20-16(11(2)3)15(19)10-13-12-8-6-7-9-14(12)18(4)17-13/h6-9,11,16H,5,10H2,1-4H3.
What are the key properties of 3-ethoxy-4-methyl-1-(1-methylindazol-3-yl)pentan-2-one?
3-ethoxy-4-methyl-1-(1-methylindazol-3-yl)pentan-2-one has a molecular weight of 274.36 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-methyl-1-(1-methylindazol-3-yl)pentan-2-one is sourced from PubChem (CID 116708638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).