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

C24H24FNO5 — CID 122364837

IUPACtert-butyl (3R)-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)c2ccccc21
InChIInChI=1S/C24H24FNO5/c1-23(2,3)31-22(29)26-19-13-8-7-12-18(19)24(25,21(26)28)15-9-14-20(27)30-16-17-10-5-4-6-11-17/h4-14H,15-16H2,1-3H3/b14-9+/t24-/m1/s1
InChIKeySDMNFSGNAQKNQE-NNALFKCQSA-N
MW425.46 g/mol
LogP4.82
Rot. Bonds5

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

tert-butyl (3R)-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate (PubChem CID 122364837) has the molecular formula C24H24FNO5 and a molecular weight of 425.46 g/mol. Its IUPAC name is tert-butyl (3R)-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate
PubChem CID122364837
Molecular FormulaC24H24FNO5
Molecular Weight425.46 g/mol
Exact Mass425.16
IUPAC Nametert-butyl (3R)-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)c2ccccc21
InChIInChI=1S/C24H24FNO5/c1-23(2,3)31-22(29)26-19-13-8-7-12-18(19)24(25,21(26)28)15-9-14-20(27)30-16-17-10-5-4-6-11-17/h4-14H,15-16H2,1-3H3/b14-9+/t24-/m1/s1
InChIKeySDMNFSGNAQKNQE-NNALFKCQSA-N
XLogP4.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.82
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)-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate (CID 122364837) is tert-butyl (3R)-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-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)c2ccccc21.
What is the InChIKey of tert-butyl (3R)-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate?
The InChIKey is SDMNFSGNAQKNQE-NNALFKCQSA-N. The full InChI is InChI=1S/C24H24FNO5/c1-23(2,3)31-22(29)26-19-13-8-7-12-18(19)24(25,21(26)28)15-9-14-20(27)30-16-17-10-5-4-6-11-17/h4-14H,15-16H2,1-3H3/b14-9+/t24-/m1/s1.
What are the key properties of tert-butyl (3R)-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate?
tert-butyl (3R)-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate has a molecular weight of 425.46 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-fluoro-2-oxo-3-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]indole-1-carboxylate is sourced from PubChem (CID 122364837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).