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

C21H20FN3O3 — CID 118382731

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 Name: tert-butyl-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]carbamic acid
• PubChem CID: 118382731
• Molecular Formula: C21H20FN3O3
• Molecular Weight: 381.41 g/mol
• Exact Mass: 381.15
• IUPAC Name: tert-butyl-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]carbamic acid
• SMILES: CC(C)(C)N(Cc1nc2cc(-c3c[nH]c4cc(F)ccc34)ccc2o1)C(=O)O
• InChI: 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)
• InChIKey: AZGJSZVHGSVXCG-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 82.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.41
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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).