tert-butyl-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]carbamic acid

C21H20FN3O3 — CID 118382731

IUPACtert-butyl-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1nc2cc(-c3c[nH]c4cc(F)ccc34)ccc2o1)C(=O)O
InChIInChI=1S/C21H20FN3O3/c1-21(2,3)25(20(26)27)11-19-24-17-8-12(4-7-18(17)28-19)15-10-23-16-9-13(22)5-6-14(15)16/h4-10,23H,11H2,1-3H3,(H,26,27)
InChIKeyAZGJSZVHGSVXCG-UHFFFAOYSA-N
MW381.41 g/mol
LogP5.39
Rot. Bonds3

About tert-butyl-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]carbamic acid

tert-butyl-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]carbamic acid (PubChem CID 118382731) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is tert-butyl-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]carbamic acid
PubChem CID118382731
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Nametert-butyl-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1nc2cc(-c3c[nH]c4cc(F)ccc34)ccc2o1)C(=O)O
InChIInChI=1S/C21H20FN3O3/c1-21(2,3)25(20(26)27)11-19-24-17-8-12(4-7-18(17)28-19)15-10-23-16-9-13(22)5-6-14(15)16/h4-10,23H,11H2,1-3H3,(H,26,27)
InChIKeyAZGJSZVHGSVXCG-UHFFFAOYSA-N
XLogP5.39
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.41
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]carbamic acid (CID 118382731) is tert-butyl-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]carbamic acid is CC(C)(C)N(Cc1nc2cc(-c3c[nH]c4cc(F)ccc34)ccc2o1)C(=O)O.
What is the InChIKey of tert-butyl-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]carbamic acid?
The InChIKey is AZGJSZVHGSVXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-21(2,3)25(20(26)27)11-19-24-17-8-12(4-7-18(17)28-19)15-10-23-16-9-13(22)5-6-14(15)16/h4-10,23H,11H2,1-3H3,(H,26,27).
What are the key properties of tert-butyl-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]carbamic acid?
tert-butyl-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]carbamic acid has a molecular weight of 381.41 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]carbamic acid is sourced from PubChem (CID 118382731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).