[2-(3-ethylphenyl)-1-(3-indazol-1-ylpropanoylamino)ethyl]boronic acid

C20H24BN3O3 — CID 78135033

IUPAC[2-(3-ethylphenyl)-1-(3-indazol-1-ylpropanoylamino)ethyl]boronic acid
SMILESCCc1cccc(CC(NC(=O)CCn2ncc3ccccc32)B(O)O)c1
InChIInChI=1S/C20H24BN3O3/c1-2-15-6-5-7-16(12-15)13-19(21(26)27)23-20(25)10-11-24-18-9-4-3-8-17(18)14-22-24/h3-9,12,14,19,26-27H,2,10-11,13H2,1H3,(H,23,25)
InChIKeyAQKQGNJXWQHGPQ-UHFFFAOYSA-N
MW365.24 g/mol
LogP1.73
Rot. Bonds8

About [2-(3-ethylphenyl)-1-(3-indazol-1-ylpropanoylamino)ethyl]boronic acid

[2-(3-ethylphenyl)-1-(3-indazol-1-ylpropanoylamino)ethyl]boronic acid (PubChem CID 78135033) has the molecular formula C20H24BN3O3 and a molecular weight of 365.24 g/mol. Its IUPAC name is [2-(3-ethylphenyl)-1-(3-indazol-1-ylpropanoylamino)ethyl]boronic acid.

Molecular Properties

Compound Name[2-(3-ethylphenyl)-1-(3-indazol-1-ylpropanoylamino)ethyl]boronic acid
PubChem CID78135033
Molecular FormulaC20H24BN3O3
Molecular Weight365.24 g/mol
Exact Mass365.19
IUPAC Name[2-(3-ethylphenyl)-1-(3-indazol-1-ylpropanoylamino)ethyl]boronic acid
SMILESCCc1cccc(CC(NC(=O)CCn2ncc3ccccc32)B(O)O)c1
InChIInChI=1S/C20H24BN3O3/c1-2-15-6-5-7-16(12-15)13-19(21(26)27)23-20(25)10-11-24-18-9-4-3-8-17(18)14-22-24/h3-9,12,14,19,26-27H,2,10-11,13H2,1H3,(H,23,25)
InChIKeyAQKQGNJXWQHGPQ-UHFFFAOYSA-N
XLogP1.73
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylphenyl)-1-(3-indazol-1-ylpropanoylamino)ethyl]boronic acid?
The IUPAC name of [2-(3-ethylphenyl)-1-(3-indazol-1-ylpropanoylamino)ethyl]boronic acid (CID 78135033) is [2-(3-ethylphenyl)-1-(3-indazol-1-ylpropanoylamino)ethyl]boronic acid.
What is the SMILES notation for [2-(3-ethylphenyl)-1-(3-indazol-1-ylpropanoylamino)ethyl]boronic acid?
The canonical SMILES for [2-(3-ethylphenyl)-1-(3-indazol-1-ylpropanoylamino)ethyl]boronic acid is CCc1cccc(CC(NC(=O)CCn2ncc3ccccc32)B(O)O)c1.
What is the InChIKey of [2-(3-ethylphenyl)-1-(3-indazol-1-ylpropanoylamino)ethyl]boronic acid?
The InChIKey is AQKQGNJXWQHGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BN3O3/c1-2-15-6-5-7-16(12-15)13-19(21(26)27)23-20(25)10-11-24-18-9-4-3-8-17(18)14-22-24/h3-9,12,14,19,26-27H,2,10-11,13H2,1H3,(H,23,25).
What are the key properties of [2-(3-ethylphenyl)-1-(3-indazol-1-ylpropanoylamino)ethyl]boronic acid?
[2-(3-ethylphenyl)-1-(3-indazol-1-ylpropanoylamino)ethyl]boronic acid has a molecular weight of 365.24 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylphenyl)-1-(3-indazol-1-ylpropanoylamino)ethyl]boronic acid is sourced from PubChem (CID 78135033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).