6-bromo-4-fluoro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylic acid

C17H20BrFN2O4 — CID 141048368

About 6-bromo-4-fluoro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylic acid

6-bromo-4-fluoro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylic acid (PubChem CID 141048368) has the molecular formula C17H20BrFN2O4 and a molecular weight of 415.26 g/mol. Its IUPAC name is 6-bromo-4-fluoro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-bromo-4-fluoro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylic acid
• PubChem CID: 141048368
• Molecular Formula: C17H20BrFN2O4
• Molecular Weight: 415.26 g/mol
• Exact Mass: 414.06
• IUPAC Name: 6-bromo-4-fluoro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylic acid
• SMILES: C[C@H](CNC(=O)OC(C)(C)C)n1c(C(=O)O)cc2c(F)cc(Br)cc21
• InChI: InChI=1S/C17H20BrFN2O4/c1-9(8-20-16(24)25-17(2,3)4)21-13-6-10(18)5-12(19)11(13)7-14(21)15(22)23/h5-7,9H,8H2,1-4H3,(H,20,24)(H,22,23)/t9-/m1/s1
• InChIKey: WEZMVQYZCHHPNT-SECBINFHSA-N
• XLogP: 4.33
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.26
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylic acid?

The IUPAC name of 6-bromo-4-fluoro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylic acid (CID 141048368) is 6-bromo-4-fluoro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylic acid.

What is the SMILES notation for 6-bromo-4-fluoro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylic acid?

The canonical SMILES for 6-bromo-4-fluoro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylic acid is C[C@H](CNC(=O)OC(C)(C)C)n1c(C(=O)O)cc2c(F)cc(Br)cc21.

What is the InChIKey of 6-bromo-4-fluoro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylic acid?

The InChIKey is WEZMVQYZCHHPNT-SECBINFHSA-N. The full InChI is InChI=1S/C17H20BrFN2O4/c1-9(8-20-16(24)25-17(2,3)4)21-13-6-10(18)5-12(19)11(13)7-14(21)15(22)23/h5-7,9H,8H2,1-4H3,(H,20,24)(H,22,23)/t9-/m1/s1.

What are the key properties of 6-bromo-4-fluoro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylic acid?

6-bromo-4-fluoro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylic acid has a molecular weight of 415.26 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-fluoro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylic acid is sourced from PubChem (CID 141048368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).