7-amino-1-(1-ethylindazol-3-yl)heptan-2-one

C16H23N3O — CID 116550158

IUPAC7-amino-1-(1-ethylindazol-3-yl)heptan-2-one
SMILESCCn1nc(CC(=O)CCCCCN)c2ccccc21
InChIInChI=1S/C16H23N3O/c1-2-19-16-10-6-5-9-14(16)15(18-19)12-13(20)8-4-3-7-11-17/h5-6,9-10H,2-4,7-8,11-12,17H2,1H3
InChIKeyCUFHJCHSOFNHEF-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.69
Rot. Bonds8

About 7-amino-1-(1-ethylindazol-3-yl)heptan-2-one

7-amino-1-(1-ethylindazol-3-yl)heptan-2-one (PubChem CID 116550158) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 7-amino-1-(1-ethylindazol-3-yl)heptan-2-one.

Molecular Properties

Compound Name7-amino-1-(1-ethylindazol-3-yl)heptan-2-one
PubChem CID116550158
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name7-amino-1-(1-ethylindazol-3-yl)heptan-2-one
SMILESCCn1nc(CC(=O)CCCCCN)c2ccccc21
InChIInChI=1S/C16H23N3O/c1-2-19-16-10-6-5-9-14(16)15(18-19)12-13(20)8-4-3-7-11-17/h5-6,9-10H,2-4,7-8,11-12,17H2,1H3
InChIKeyCUFHJCHSOFNHEF-UHFFFAOYSA-N
XLogP2.69
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(1-ethylindazol-3-yl)heptan-2-one?
The IUPAC name of 7-amino-1-(1-ethylindazol-3-yl)heptan-2-one (CID 116550158) is 7-amino-1-(1-ethylindazol-3-yl)heptan-2-one.
What is the SMILES notation for 7-amino-1-(1-ethylindazol-3-yl)heptan-2-one?
The canonical SMILES for 7-amino-1-(1-ethylindazol-3-yl)heptan-2-one is CCn1nc(CC(=O)CCCCCN)c2ccccc21.
What is the InChIKey of 7-amino-1-(1-ethylindazol-3-yl)heptan-2-one?
The InChIKey is CUFHJCHSOFNHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-2-19-16-10-6-5-9-14(16)15(18-19)12-13(20)8-4-3-7-11-17/h5-6,9-10H,2-4,7-8,11-12,17H2,1H3.
What are the key properties of 7-amino-1-(1-ethylindazol-3-yl)heptan-2-one?
7-amino-1-(1-ethylindazol-3-yl)heptan-2-one has a molecular weight of 273.38 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(1-ethylindazol-3-yl)heptan-2-one is sourced from PubChem (CID 116550158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).