(3-bromo-4-cyanophenyl)methyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

C20H16BrN3O3 — CID 56940711

IUPAC(3-bromo-4-cyanophenyl)methyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
SMILESN#Cc1ccc(COC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc2ccccc23)cc1Br
InChIInChI=1S/C20H16BrN3O3/c21-15-7-12(5-6-13(15)9-22)10-27-18(25)17-8-20(11-23-17)14-3-1-2-4-16(14)24-19(20)26/h1-7,17,23H,8,10-11H2,(H,24,26)/t17-,20-/m1/s1
InChIKeyDJYALAFSFGHFLN-YLJYHZDGSA-N
MW426.27 g/mol
LogP2.62
Rot. Bonds3

About (3-bromo-4-cyanophenyl)methyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

(3-bromo-4-cyanophenyl)methyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 56940711) has the molecular formula C20H16BrN3O3 and a molecular weight of 426.27 g/mol. Its IUPAC name is (3-bromo-4-cyanophenyl)methyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Name(3-bromo-4-cyanophenyl)methyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
PubChem CID56940711
Molecular FormulaC20H16BrN3O3
Molecular Weight426.27 g/mol
Exact Mass425.04
IUPAC Name(3-bromo-4-cyanophenyl)methyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
SMILESN#Cc1ccc(COC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc2ccccc23)cc1Br
InChIInChI=1S/C20H16BrN3O3/c21-15-7-12(5-6-13(15)9-22)10-27-18(25)17-8-20(11-23-17)14-3-1-2-4-16(14)24-19(20)26/h1-7,17,23H,8,10-11H2,(H,24,26)/t17-,20-/m1/s1
InChIKeyDJYALAFSFGHFLN-YLJYHZDGSA-N
XLogP2.62
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-cyanophenyl)methyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of (3-bromo-4-cyanophenyl)methyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (CID 56940711) is (3-bromo-4-cyanophenyl)methyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for (3-bromo-4-cyanophenyl)methyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for (3-bromo-4-cyanophenyl)methyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is N#Cc1ccc(COC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc2ccccc23)cc1Br.
What is the InChIKey of (3-bromo-4-cyanophenyl)methyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is DJYALAFSFGHFLN-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H16BrN3O3/c21-15-7-12(5-6-13(15)9-22)10-27-18(25)17-8-20(11-23-17)14-3-1-2-4-16(14)24-19(20)26/h1-7,17,23H,8,10-11H2,(H,24,26)/t17-,20-/m1/s1.
What are the key properties of (3-bromo-4-cyanophenyl)methyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
(3-bromo-4-cyanophenyl)methyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 426.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-cyanophenyl)methyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 56940711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).