tert-butyl (3R)-5-bromo-3',3'-dicyano-1-methyl-5'-methylidene-2-oxospiro[indole-3,2'-pyrrolidine]-1'-carboxylate

C40H38Br2N8O6 — CID 139040998

IUPACtert-butyl (3R)-5-bromo-3',3'-dicyano-1-methyl-5'-methylidene-2-oxospiro[indole-3,2'-pyrrolidine]-1'-carboxylate
SMILESC=C1CC(C#N)(C#N)[C@]2(C(=O)N(C)c3ccc(Br)cc32)N1C(=O)OC(C)(C)C.C=C1CC(C#N)(C#N)[C@]2(C(=O)N(C)c3ccc(Br)cc32)N1C(=O)OC(C)(C)C
InChIInChI=1S/2C20H19BrN4O3/c2*1-12-9-19(10-22,11-23)20(25(12)17(27)28-18(2,3)4)14-8-13(21)6-7-15(14)24(5)16(20)26/h2*6-8H,1,9H2,2-5H3/t2*20-/m00/s1
InChIKeyLITUMDXRYNHUKM-UHUPAWRPSA-N
MW886.60 g/mol
LogP7.62
Rot. Bonds

About tert-butyl (3R)-5-bromo-3',3'-dicyano-1-methyl-5'-methylidene-2-oxospiro[indole-3,2'-pyrrolidine]-1'-carboxylate

tert-butyl (3R)-5-bromo-3',3'-dicyano-1-methyl-5'-methylidene-2-oxospiro[indole-3,2'-pyrrolidine]-1'-carboxylate (PubChem CID 139040998) has the molecular formula C40H38Br2N8O6 and a molecular weight of 886.60 g/mol. Its IUPAC name is tert-butyl (3R)-5-bromo-3',3'-dicyano-1-methyl-5'-methylidene-2-oxospiro[indole-3,2'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-5-bromo-3',3'-dicyano-1-methyl-5'-methylidene-2-oxospiro[indole-3,2'-pyrrolidine]-1'-carboxylate
PubChem CID139040998
Molecular FormulaC40H38Br2N8O6
Molecular Weight886.60 g/mol
Exact Mass884.13
IUPAC Nametert-butyl (3R)-5-bromo-3',3'-dicyano-1-methyl-5'-methylidene-2-oxospiro[indole-3,2'-pyrrolidine]-1'-carboxylate
SMILESC=C1CC(C#N)(C#N)[C@]2(C(=O)N(C)c3ccc(Br)cc32)N1C(=O)OC(C)(C)C.C=C1CC(C#N)(C#N)[C@]2(C(=O)N(C)c3ccc(Br)cc32)N1C(=O)OC(C)(C)C
InChIInChI=1S/2C20H19BrN4O3/c2*1-12-9-19(10-22,11-23)20(25(12)17(27)28-18(2,3)4)14-8-13(21)6-7-15(14)24(5)16(20)26/h2*6-8H,1,9H2,2-5H3/t2*20-/m00/s1
InChIKeyLITUMDXRYNHUKM-UHUPAWRPSA-N
XLogP7.62
TPSA194.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.60
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-5-bromo-3',3'-dicyano-1-methyl-5'-methylidene-2-oxospiro[indole-3,2'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl (3R)-5-bromo-3',3'-dicyano-1-methyl-5'-methylidene-2-oxospiro[indole-3,2'-pyrrolidine]-1'-carboxylate (CID 139040998) is tert-butyl (3R)-5-bromo-3',3'-dicyano-1-methyl-5'-methylidene-2-oxospiro[indole-3,2'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (3R)-5-bromo-3',3'-dicyano-1-methyl-5'-methylidene-2-oxospiro[indole-3,2'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (3R)-5-bromo-3',3'-dicyano-1-methyl-5'-methylidene-2-oxospiro[indole-3,2'-pyrrolidine]-1'-carboxylate is C=C1CC(C#N)(C#N)[C@]2(C(=O)N(C)c3ccc(Br)cc32)N1C(=O)OC(C)(C)C.C=C1CC(C#N)(C#N)[C@]2(C(=O)N(C)c3ccc(Br)cc32)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-5-bromo-3',3'-dicyano-1-methyl-5'-methylidene-2-oxospiro[indole-3,2'-pyrrolidine]-1'-carboxylate?
The InChIKey is LITUMDXRYNHUKM-UHUPAWRPSA-N. The full InChI is InChI=1S/2C20H19BrN4O3/c2*1-12-9-19(10-22,11-23)20(25(12)17(27)28-18(2,3)4)14-8-13(21)6-7-15(14)24(5)16(20)26/h2*6-8H,1,9H2,2-5H3/t2*20-/m00/s1.
What are the key properties of tert-butyl (3R)-5-bromo-3',3'-dicyano-1-methyl-5'-methylidene-2-oxospiro[indole-3,2'-pyrrolidine]-1'-carboxylate?
tert-butyl (3R)-5-bromo-3',3'-dicyano-1-methyl-5'-methylidene-2-oxospiro[indole-3,2'-pyrrolidine]-1'-carboxylate has a molecular weight of 886.60 g/mol, XLogP of 7.62, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-5-bromo-3',3'-dicyano-1-methyl-5'-methylidene-2-oxospiro[indole-3,2'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 139040998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).