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

C25H21BrN2O4 — CID 11352377

IUPACethyl (3R,5R)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate
SMILESCCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cccc(Br)c2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C25H21BrN2O4/c1-2-31-23(29)22-25(19-13-6-7-14-20(19)27-24(25)30)21(16-9-8-10-17(26)15-16)28(32-22)18-11-4-3-5-12-18/h3-15,21-22H,2H2,1H3,(H,27,30)/t21-,22+,25?/m1/s1
InChIKeyDLCGXEAUBCDGKR-RTIVMORXSA-N
MW493.36 g/mol
LogP4.76
Rot. Bonds4

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

ethyl (3R,5R)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate (PubChem CID 11352377) has the molecular formula C25H21BrN2O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is ethyl (3R,5R)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5R)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate
PubChem CID11352377
Molecular FormulaC25H21BrN2O4
Molecular Weight493.36 g/mol
Exact Mass492.07
IUPAC Nameethyl (3R,5R)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate
SMILESCCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cccc(Br)c2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C25H21BrN2O4/c1-2-31-23(29)22-25(19-13-6-7-14-20(19)27-24(25)30)21(16-9-8-10-17(26)15-16)28(32-22)18-11-4-3-5-12-18/h3-15,21-22H,2H2,1H3,(H,27,30)/t21-,22+,25?/m1/s1
InChIKeyDLCGXEAUBCDGKR-RTIVMORXSA-N
XLogP4.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5R)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate?
The IUPAC name of ethyl (3R,5R)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate (CID 11352377) is ethyl (3R,5R)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate.
What is the SMILES notation for ethyl (3R,5R)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate?
The canonical SMILES for ethyl (3R,5R)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate is CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cccc(Br)c2)C12C(=O)Nc1ccccc12.
What is the InChIKey of ethyl (3R,5R)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate?
The InChIKey is DLCGXEAUBCDGKR-RTIVMORXSA-N. The full InChI is InChI=1S/C25H21BrN2O4/c1-2-31-23(29)22-25(19-13-6-7-14-20(19)27-24(25)30)21(16-9-8-10-17(26)15-16)28(32-22)18-11-4-3-5-12-18/h3-15,21-22H,2H2,1H3,(H,27,30)/t21-,22+,25?/m1/s1.
What are the key properties of ethyl (3R,5R)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate?
ethyl (3R,5R)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate has a molecular weight of 493.36 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5R)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate is sourced from PubChem (CID 11352377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).