tert-butyl 3-[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]propanoate

C21H22FN3O3 — CID 22480139

IUPACtert-butyl 3-[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C21H22FN3O3/c1-21(2,3)28-18(26)10-11-23-20(27)14-6-9-17-16(12-14)19(25-24-17)13-4-7-15(22)8-5-13/h4-9,12H,10-11H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyQXESKWBHHDSZHV-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.83
Rot. Bonds5

About tert-butyl 3-[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]propanoate

tert-butyl 3-[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]propanoate (PubChem CID 22480139) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is tert-butyl 3-[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]propanoate
PubChem CID22480139
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Nametert-butyl 3-[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C21H22FN3O3/c1-21(2,3)28-18(26)10-11-23-20(27)14-6-9-17-16(12-14)19(25-24-17)13-4-7-15(22)8-5-13/h4-9,12H,10-11H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyQXESKWBHHDSZHV-UHFFFAOYSA-N
XLogP3.83
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]propanoate (CID 22480139) is tert-butyl 3-[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]propanoate is CC(C)(C)OC(=O)CCNC(=O)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1.
What is the InChIKey of tert-butyl 3-[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]propanoate?
The InChIKey is QXESKWBHHDSZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-21(2,3)28-18(26)10-11-23-20(27)14-6-9-17-16(12-14)19(25-24-17)13-4-7-15(22)8-5-13/h4-9,12H,10-11H2,1-3H3,(H,23,27)(H,24,25).
What are the key properties of tert-butyl 3-[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]propanoate?
tert-butyl 3-[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]propanoate has a molecular weight of 383.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 22480139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).