dimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate

C39H28BrClN4O5 — CID 139200906

IUPACdimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)C(C#N)(C#N)[C@H](/C=C/c2cccc(Cl)c2)N1c1ccc(Br)cc1
InChIInChI=1S/C39H28BrClN4O5/c1-49-35(46)33-34(36(47)50-2)45(29-18-16-27(40)17-19-29)32(20-15-25-11-8-12-28(41)21-25)38(23-42,24-43)39(33)30-13-6-7-14-31(30)44(37(39)48)22-26-9-4-3-5-10-26/h3-21,32H,22H2,1-2H3/b20-15+/t32-,39+/m0/s1
InChIKeyRTQLGKSUUUVNDG-SNQXDNKQSA-N
MW748.03 g/mol
LogP7.12
Rot. Bonds7

About dimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate

dimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate (PubChem CID 139200906) has the molecular formula C39H28BrClN4O5 and a molecular weight of 748.03 g/mol. Its IUPAC name is dimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate
PubChem CID139200906
Molecular FormulaC39H28BrClN4O5
Molecular Weight748.03 g/mol
Exact Mass746.09
IUPAC Namedimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)C(C#N)(C#N)[C@H](/C=C/c2cccc(Cl)c2)N1c1ccc(Br)cc1
InChIInChI=1S/C39H28BrClN4O5/c1-49-35(46)33-34(36(47)50-2)45(29-18-16-27(40)17-19-29)32(20-15-25-11-8-12-28(41)21-25)38(23-42,24-43)39(33)30-13-6-7-14-31(30)44(37(39)48)22-26-9-4-3-5-10-26/h3-21,32H,22H2,1-2H3/b20-15+/t32-,39+/m0/s1
InChIKeyRTQLGKSUUUVNDG-SNQXDNKQSA-N
XLogP7.12
TPSA123.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.03
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate with MolForge

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Related Compounds

(1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
CID 132544009
tetramethyl 1-benzyl-1'-(4-tert-butylphenyl)-2-oxospiro[indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate
CID 102337382
(1-benzyl-3-cyano-2-oxoindol-3-yl) ethyl carbonate
CID 102343309
dimethyl 2',7'-dibromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate
CID 139246129
methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate
CID 46198045
dimethyl 2',7'-dibromo-5-[(E)-2-(2,4-dichlorophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate
CID 139246126
CID 102530605
CID 102530605
CID 132544016
CID 132544016
(2S)-1'-benzyl-3-(4-bromophenyl)-1,1-dioxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 92692506
(3R,4S)-1-benzyl-3-methoxy-3-methyl-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 134919598
CID 138963138
CID 138963138
(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 101007371

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate?
The IUPAC name of dimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate (CID 139200906) is dimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate?
The canonical SMILES for dimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)C(C#N)(C#N)[C@H](/C=C/c2cccc(Cl)c2)N1c1ccc(Br)cc1.
What is the InChIKey of dimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate?
The InChIKey is RTQLGKSUUUVNDG-SNQXDNKQSA-N. The full InChI is InChI=1S/C39H28BrClN4O5/c1-49-35(46)33-34(36(47)50-2)45(29-18-16-27(40)17-19-29)32(20-15-25-11-8-12-28(41)21-25)38(23-42,24-43)39(33)30-13-6-7-14-31(30)44(37(39)48)22-26-9-4-3-5-10-26/h3-21,32H,22H2,1-2H3/b20-15+/t32-,39+/m0/s1.
What are the key properties of dimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate?
dimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate has a molecular weight of 748.03 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate is sourced from PubChem (CID 139200906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).