diethyl 3-(4-bromophenyl)imino-1'-tert-butyl-1-methyl-5'-oxospiro[indole-2,2'-pyrrole]-3',4'-dicarboxylate

C28H30BrN3O5 — CID 132596480

IUPACdiethyl 3-(4-bromophenyl)imino-1'-tert-butyl-1-methyl-5'-oxospiro[indole-2,2'-pyrrole]-3',4'-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2(/C(=N/c3ccc(Br)cc3)c3ccccc3N2C)N(C(C)(C)C)C1=O
InChIInChI=1S/C28H30BrN3O5/c1-7-36-25(34)21-22(26(35)37-8-2)28(32(24(21)33)27(3,4)5)23(30-18-15-13-17(29)14-16-18)19-11-9-10-12-20(19)31(28)6/h9-16H,7-8H2,1-6H3/b30-23+
InChIKeyVHMNRXJJVWKUJE-JJKYIXSRSA-N
MW568.47 g/mol
LogP4.78
Rot. Bonds5

About diethyl 3-(4-bromophenyl)imino-1'-tert-butyl-1-methyl-5'-oxospiro[indole-2,2'-pyrrole]-3',4'-dicarboxylate

diethyl 3-(4-bromophenyl)imino-1'-tert-butyl-1-methyl-5'-oxospiro[indole-2,2'-pyrrole]-3',4'-dicarboxylate (PubChem CID 132596480) has the molecular formula C28H30BrN3O5 and a molecular weight of 568.47 g/mol. Its IUPAC name is diethyl 3-(4-bromophenyl)imino-1'-tert-butyl-1-methyl-5'-oxospiro[indole-2,2'-pyrrole]-3',4'-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(4-bromophenyl)imino-1'-tert-butyl-1-methyl-5'-oxospiro[indole-2,2'-pyrrole]-3',4'-dicarboxylate
PubChem CID132596480
Molecular FormulaC28H30BrN3O5
Molecular Weight568.47 g/mol
Exact Mass567.14
IUPAC Namediethyl 3-(4-bromophenyl)imino-1'-tert-butyl-1-methyl-5'-oxospiro[indole-2,2'-pyrrole]-3',4'-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2(/C(=N/c3ccc(Br)cc3)c3ccccc3N2C)N(C(C)(C)C)C1=O
InChIInChI=1S/C28H30BrN3O5/c1-7-36-25(34)21-22(26(35)37-8-2)28(32(24(21)33)27(3,4)5)23(30-18-15-13-17(29)14-16-18)19-11-9-10-12-20(19)31(28)6/h9-16H,7-8H2,1-6H3/b30-23+
InChIKeyVHMNRXJJVWKUJE-JJKYIXSRSA-N
XLogP4.78
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.47
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(1-methyl-2-oxoindol-3-ylidene)amino]benzoate
CID 23820110
ethyl 1-[[3-(4-bromophenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxylate
CID 17380023
CID 10837553
CID 10837553
ethyl 1-hydroxy-3-oxoindene-2-carboxylate
CID 54678237
CID 70387410
CID 70387410
ethyl 1-benzyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-4-(2-oxopropyl)pyrrole-3-carboxylate
CID 57332045
ethyl (2S,6S,8S,12R)-4,10-bis(2-bromophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 124766611
3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 17060974
ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate
CID 122389598
diethyl 4-(4-bromophenyl)-1-(2-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 71653160
ethyl 6-bromo-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate
CID 67099405
4-[(1-ethyl-2-oxoindol-3-ylidene)amino]benzamide
CID 23938505

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(4-bromophenyl)imino-1'-tert-butyl-1-methyl-5'-oxospiro[indole-2,2'-pyrrole]-3',4'-dicarboxylate?
The IUPAC name of diethyl 3-(4-bromophenyl)imino-1'-tert-butyl-1-methyl-5'-oxospiro[indole-2,2'-pyrrole]-3',4'-dicarboxylate (CID 132596480) is diethyl 3-(4-bromophenyl)imino-1'-tert-butyl-1-methyl-5'-oxospiro[indole-2,2'-pyrrole]-3',4'-dicarboxylate.
What is the SMILES notation for diethyl 3-(4-bromophenyl)imino-1'-tert-butyl-1-methyl-5'-oxospiro[indole-2,2'-pyrrole]-3',4'-dicarboxylate?
The canonical SMILES for diethyl 3-(4-bromophenyl)imino-1'-tert-butyl-1-methyl-5'-oxospiro[indole-2,2'-pyrrole]-3',4'-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C2(/C(=N/c3ccc(Br)cc3)c3ccccc3N2C)N(C(C)(C)C)C1=O.
What is the InChIKey of diethyl 3-(4-bromophenyl)imino-1'-tert-butyl-1-methyl-5'-oxospiro[indole-2,2'-pyrrole]-3',4'-dicarboxylate?
The InChIKey is VHMNRXJJVWKUJE-JJKYIXSRSA-N. The full InChI is InChI=1S/C28H30BrN3O5/c1-7-36-25(34)21-22(26(35)37-8-2)28(32(24(21)33)27(3,4)5)23(30-18-15-13-17(29)14-16-18)19-11-9-10-12-20(19)31(28)6/h9-16H,7-8H2,1-6H3/b30-23+.
What are the key properties of diethyl 3-(4-bromophenyl)imino-1'-tert-butyl-1-methyl-5'-oxospiro[indole-2,2'-pyrrole]-3',4'-dicarboxylate?
diethyl 3-(4-bromophenyl)imino-1'-tert-butyl-1-methyl-5'-oxospiro[indole-2,2'-pyrrole]-3',4'-dicarboxylate has a molecular weight of 568.47 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(4-bromophenyl)imino-1'-tert-butyl-1-methyl-5'-oxospiro[indole-2,2'-pyrrole]-3',4'-dicarboxylate is sourced from PubChem (CID 132596480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).