ethyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2,3-dihydroindene-1-carboxylate

C20H23N3O3 — CID 166408395

IUPACethyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2,3-dihydroindene-1-carboxylate
SMILESC#CCCC1(CCC(=O)NC2(C(=O)OCC)CCc3ccccc32)N=N1
InChIInChI=1S/C20H23N3O3/c1-3-5-12-19(22-23-19)13-11-17(24)21-20(18(25)26-4-2)14-10-15-8-6-7-9-16(15)20/h1,6-9H,4-5,10-14H2,2H3,(H,21,24)
InChIKeyWLKZNSADIUUGKB-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.86
Rot. Bonds8

About ethyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2,3-dihydroindene-1-carboxylate

ethyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2,3-dihydroindene-1-carboxylate (PubChem CID 166408395) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2,3-dihydroindene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2,3-dihydroindene-1-carboxylate
PubChem CID166408395
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Nameethyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2,3-dihydroindene-1-carboxylate
SMILESC#CCCC1(CCC(=O)NC2(C(=O)OCC)CCc3ccccc32)N=N1
InChIInChI=1S/C20H23N3O3/c1-3-5-12-19(22-23-19)13-11-17(24)21-20(18(25)26-4-2)14-10-15-8-6-7-9-16(15)20/h1,6-9H,4-5,10-14H2,2H3,(H,21,24)
InChIKeyWLKZNSADIUUGKB-UHFFFAOYSA-N
XLogP2.86
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2,3-dihydroindene-1-carboxylate?
The IUPAC name of ethyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2,3-dihydroindene-1-carboxylate (CID 166408395) is ethyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2,3-dihydroindene-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2,3-dihydroindene-1-carboxylate?
The canonical SMILES for ethyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2,3-dihydroindene-1-carboxylate is C#CCCC1(CCC(=O)NC2(C(=O)OCC)CCc3ccccc32)N=N1.
What is the InChIKey of ethyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2,3-dihydroindene-1-carboxylate?
The InChIKey is WLKZNSADIUUGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-3-5-12-19(22-23-19)13-11-17(24)21-20(18(25)26-4-2)14-10-15-8-6-7-9-16(15)20/h1,6-9H,4-5,10-14H2,2H3,(H,21,24).
What are the key properties of ethyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2,3-dihydroindene-1-carboxylate?
ethyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2,3-dihydroindene-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2,3-dihydroindene-1-carboxylate is sourced from PubChem (CID 166408395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).