tert-butyl (3R)-6-bromo-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate

C24H23BrFNO5 — CID 122364840

IUPACtert-butyl (3R)-6-bromo-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@](F)(C/C=C/C(=O)OCc2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C24H23BrFNO5/c1-23(2,3)32-22(30)27-19-14-17(25)11-12-18(19)24(26,21(27)29)13-7-10-20(28)31-15-16-8-5-4-6-9-16/h4-12,14H,13,15H2,1-3H3/b10-7+/t24-/m1/s1
InChIKeyRJIBSJSCXMYRSJ-VFUOJUBFSA-N
MW504.35 g/mol
LogP5.59
Rot. Bonds5

About tert-butyl (3R)-6-bromo-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate

tert-butyl (3R)-6-bromo-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate (PubChem CID 122364840) has the molecular formula C24H23BrFNO5 and a molecular weight of 504.35 g/mol. Its IUPAC name is tert-butyl (3R)-6-bromo-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-6-bromo-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate
PubChem CID122364840
Molecular FormulaC24H23BrFNO5
Molecular Weight504.35 g/mol
Exact Mass503.07
IUPAC Nametert-butyl (3R)-6-bromo-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@](F)(C/C=C/C(=O)OCc2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C24H23BrFNO5/c1-23(2,3)32-22(30)27-19-14-17(25)11-12-18(19)24(26,21(27)29)13-7-10-20(28)31-15-16-8-5-4-6-9-16/h4-12,14H,13,15H2,1-3H3/b10-7+/t24-/m1/s1
InChIKeyRJIBSJSCXMYRSJ-VFUOJUBFSA-N
XLogP5.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.35
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-6-bromo-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate?
The IUPAC name of tert-butyl (3R)-6-bromo-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate (CID 122364840) is tert-butyl (3R)-6-bromo-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-6-bromo-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-6-bromo-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@](F)(C/C=C/C(=O)OCc2ccccc2)c2ccc(Br)cc21.
What is the InChIKey of tert-butyl (3R)-6-bromo-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate?
The InChIKey is RJIBSJSCXMYRSJ-VFUOJUBFSA-N. The full InChI is InChI=1S/C24H23BrFNO5/c1-23(2,3)32-22(30)27-19-14-17(25)11-12-18(19)24(26,21(27)29)13-7-10-20(28)31-15-16-8-5-4-6-9-16/h4-12,14H,13,15H2,1-3H3/b10-7+/t24-/m1/s1.
What are the key properties of tert-butyl (3R)-6-bromo-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate?
tert-butyl (3R)-6-bromo-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate has a molecular weight of 504.35 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-6-bromo-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate is sourced from PubChem (CID 122364840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).