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

C25H21N3O6 — CID 72777896

IUPACethyl 3-(4-nitrophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate
SMILESCCOC(=O)C1ON(c2ccccc2)C(c2ccc([N+](=O)[O-])cc2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C25H21N3O6/c1-2-33-23(29)22-25(19-10-6-7-11-20(19)26-24(25)30)21(16-12-14-18(15-13-16)28(31)32)27(34-22)17-8-4-3-5-9-17/h3-15,21-22H,2H2,1H3,(H,26,30)
InChIKeyPTFRBCBIJXGCCE-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.91
Rot. Bonds5

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

ethyl 3-(4-nitrophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate (PubChem CID 72777896) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is ethyl 3-(4-nitrophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-nitrophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate
PubChem CID72777896
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Nameethyl 3-(4-nitrophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate
SMILESCCOC(=O)C1ON(c2ccccc2)C(c2ccc([N+](=O)[O-])cc2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C25H21N3O6/c1-2-33-23(29)22-25(19-10-6-7-11-20(19)26-24(25)30)21(16-12-14-18(15-13-16)28(31)32)27(34-22)17-8-4-3-5-9-17/h3-15,21-22H,2H2,1H3,(H,26,30)
InChIKeyPTFRBCBIJXGCCE-UHFFFAOYSA-N
XLogP3.91
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-nitrophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate?
The IUPAC name of ethyl 3-(4-nitrophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate (CID 72777896) is ethyl 3-(4-nitrophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-nitrophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate?
The canonical SMILES for ethyl 3-(4-nitrophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate is CCOC(=O)C1ON(c2ccccc2)C(c2ccc([N+](=O)[O-])cc2)C12C(=O)Nc1ccccc12.
What is the InChIKey of ethyl 3-(4-nitrophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate?
The InChIKey is PTFRBCBIJXGCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-2-33-23(29)22-25(19-10-6-7-11-20(19)26-24(25)30)21(16-12-14-18(15-13-16)28(31)32)27(34-22)17-8-4-3-5-9-17/h3-15,21-22H,2H2,1H3,(H,26,30).
What are the key properties of ethyl 3-(4-nitrophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate?
ethyl 3-(4-nitrophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate has a molecular weight of 459.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-nitrophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate is sourced from PubChem (CID 72777896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).