tert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate

C27H23BrN2O4 — CID 134950747

IUPACtert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2(ON=C(c3ccccc3)C2c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C27H23BrN2O4/c1-26(2,3)33-25(32)30-21-15-14-19(28)16-20(21)27(24(30)31)22(17-10-6-4-7-11-17)23(29-34-27)18-12-8-5-9-13-18/h4-16,22H,1-3H3
InChIKeyDYXIPLWHXVZTIJ-UHFFFAOYSA-N
MW519.40 g/mol
LogP6.14
Rot. Bonds2

About tert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate

tert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate (PubChem CID 134950747) has the molecular formula C27H23BrN2O4 and a molecular weight of 519.40 g/mol. Its IUPAC name is tert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate
PubChem CID134950747
Molecular FormulaC27H23BrN2O4
Molecular Weight519.40 g/mol
Exact Mass518.08
IUPAC Nametert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2(ON=C(c3ccccc3)C2c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C27H23BrN2O4/c1-26(2,3)33-25(32)30-21-15-14-19(28)16-20(21)27(24(30)31)22(17-10-6-4-7-11-17)23(29-34-27)18-12-8-5-9-13-18/h4-16,22H,1-3H3
InChIKeyDYXIPLWHXVZTIJ-UHFFFAOYSA-N
XLogP6.14
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.40
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate with MolForge

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Related Compounds

1-O'-tert-butyl 3-O-ethyl 2-O-methyl (2S)-2-benzyl-5'-bromo-2'-oxo-5-phenylspiro[3H-pyrrole-4,3'-indole]-1',2,3-tricarboxylate
CID 102497785
tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate
CID 172600879
tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102428670
ditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate
CID 135055060
ditert-butyl (1R)-5'-bromo-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate
CID 122207576
tert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate
CID 102363906
tert-butyl (3R)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 102488062
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
CID 132530946
tert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 102488063
tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate
CID 58154275
1-O'-tert-butyl 2-O,3-O-dimethyl 5'-benzyl-2'-oxo-5-phenylspiro[2,3-dihydropyrrole-4,3'-indole]-1',2,3-tricarboxylate
CID 102497793
ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 139206037

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate?
The IUPAC name of tert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate (CID 134950747) is tert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate.
What is the SMILES notation for tert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate?
The canonical SMILES for tert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate is CC(C)(C)OC(=O)N1C(=O)C2(ON=C(c3ccccc3)C2c2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of tert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate?
The InChIKey is DYXIPLWHXVZTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN2O4/c1-26(2,3)33-25(32)30-21-15-14-19(28)16-20(21)27(24(30)31)22(17-10-6-4-7-11-17)23(29-34-27)18-12-8-5-9-13-18/h4-16,22H,1-3H3.
What are the key properties of tert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate?
tert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate has a molecular weight of 519.40 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate is sourced from PubChem (CID 134950747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).