ethyl 3-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate

C26H20FN3O4 — CID 90667837

IUPACethyl 3-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate
SMILESCCOC(=O)C1C(c2ccc(C#N)cc2)N(c2ccccc2)OC12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C26H20FN3O4/c1-2-33-24(31)22-23(17-10-8-16(15-28)9-11-17)30(19-6-4-3-5-7-19)34-26(22)20-14-18(27)12-13-21(20)29-25(26)32/h3-14,22-23H,2H2,1H3,(H,29,32)
InChIKeyRKYRHXVIZWODFL-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.22
Rot. Bonds4

About ethyl 3-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate

ethyl 3-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate (PubChem CID 90667837) has the molecular formula C26H20FN3O4 and a molecular weight of 457.46 g/mol. Its IUPAC name is ethyl 3-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate
PubChem CID90667837
Molecular FormulaC26H20FN3O4
Molecular Weight457.46 g/mol
Exact Mass457.14
IUPAC Nameethyl 3-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate
SMILESCCOC(=O)C1C(c2ccc(C#N)cc2)N(c2ccccc2)OC12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C26H20FN3O4/c1-2-33-24(31)22-23(17-10-8-16(15-28)9-11-17)30(19-6-4-3-5-7-19)34-26(22)20-14-18(27)12-13-21(20)29-25(26)32/h3-14,22-23H,2H2,1H3,(H,29,32)
InChIKeyRKYRHXVIZWODFL-UHFFFAOYSA-N
XLogP4.22
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate?
The IUPAC name of ethyl 3-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate (CID 90667837) is ethyl 3-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate?
The canonical SMILES for ethyl 3-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate is CCOC(=O)C1C(c2ccc(C#N)cc2)N(c2ccccc2)OC12C(=O)Nc1ccc(F)cc12.
What is the InChIKey of ethyl 3-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate?
The InChIKey is RKYRHXVIZWODFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O4/c1-2-33-24(31)22-23(17-10-8-16(15-28)9-11-17)30(19-6-4-3-5-7-19)34-26(22)20-14-18(27)12-13-21(20)29-25(26)32/h3-14,22-23H,2H2,1H3,(H,29,32).
What are the key properties of ethyl 3-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate?
ethyl 3-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate has a molecular weight of 457.46 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate is sourced from PubChem (CID 90667837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).