tert-butyl (2'S,3R,3'S,5'S)-5'-(5-bromofuran-2-yl)-3'-[4-(4-methoxy-4-oxobutoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

C31H33BrN2O7 — CID 177493399

IUPACtert-butyl (2'S,3R,3'S,5'S)-5'-(5-bromofuran-2-yl)-3'-[4-(4-methoxy-4-oxobutoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
SMILESCOC(=O)CCCOc1ccc([C@@H]2[C@@H](C(=O)OC(C)(C)C)N[C@H](c3ccc(Br)o3)[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C31H33BrN2O7/c1-30(2,3)41-28(36)26-25(18-11-13-19(14-12-18)39-17-7-10-24(35)38-4)31(27(34-26)22-15-16-23(32)40-22)20-8-5-6-9-21(20)33-29(31)37/h5-6,8-9,11-16,25-27,34H,7,10,17H2,1-4H3,(H,33,37)/t25-,26+,27-,31+/m1/s1
InChIKeyLELKPJUGUNPRGM-LIGWSQQPSA-N
MW625.52 g/mol
LogP5.40
Rot. Bonds8

About tert-butyl (2'S,3R,3'S,5'S)-5'-(5-bromofuran-2-yl)-3'-[4-(4-methoxy-4-oxobutoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

tert-butyl (2'S,3R,3'S,5'S)-5'-(5-bromofuran-2-yl)-3'-[4-(4-methoxy-4-oxobutoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 177493399) has the molecular formula C31H33BrN2O7 and a molecular weight of 625.52 g/mol. Its IUPAC name is tert-butyl (2'S,3R,3'S,5'S)-5'-(5-bromofuran-2-yl)-3'-[4-(4-methoxy-4-oxobutoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2'S,3R,3'S,5'S)-5'-(5-bromofuran-2-yl)-3'-[4-(4-methoxy-4-oxobutoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
PubChem CID177493399
Molecular FormulaC31H33BrN2O7
Molecular Weight625.52 g/mol
Exact Mass624.15
IUPAC Nametert-butyl (2'S,3R,3'S,5'S)-5'-(5-bromofuran-2-yl)-3'-[4-(4-methoxy-4-oxobutoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
SMILESCOC(=O)CCCOc1ccc([C@@H]2[C@@H](C(=O)OC(C)(C)C)N[C@H](c3ccc(Br)o3)[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C31H33BrN2O7/c1-30(2,3)41-28(36)26-25(18-11-13-19(14-12-18)39-17-7-10-24(35)38-4)31(27(34-26)22-15-16-23(32)40-22)20-8-5-6-9-21(20)33-29(31)37/h5-6,8-9,11-16,25-27,34H,7,10,17H2,1-4H3,(H,33,37)/t25-,26+,27-,31+/m1/s1
InChIKeyLELKPJUGUNPRGM-LIGWSQQPSA-N
XLogP5.40
TPSA116.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.52
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2'S,3R,3'S,5'S)-5'-(5-bromofuran-2-yl)-3'-[4-(4-methoxy-4-oxobutoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2'S,3R,3'S,5'S)-5'-(5-bromofuran-2-yl)-3'-[4-(4-methoxy-4-oxobutoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of tert-butyl (2'S,3R,3'S,5'S)-5'-(5-bromofuran-2-yl)-3'-[4-(4-methoxy-4-oxobutoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (CID 177493399) is tert-butyl (2'S,3R,3'S,5'S)-5'-(5-bromofuran-2-yl)-3'-[4-(4-methoxy-4-oxobutoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for tert-butyl (2'S,3R,3'S,5'S)-5'-(5-bromofuran-2-yl)-3'-[4-(4-methoxy-4-oxobutoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for tert-butyl (2'S,3R,3'S,5'S)-5'-(5-bromofuran-2-yl)-3'-[4-(4-methoxy-4-oxobutoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is COC(=O)CCCOc1ccc([C@@H]2[C@@H](C(=O)OC(C)(C)C)N[C@H](c3ccc(Br)o3)[C@@]23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of tert-butyl (2'S,3R,3'S,5'S)-5'-(5-bromofuran-2-yl)-3'-[4-(4-methoxy-4-oxobutoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is LELKPJUGUNPRGM-LIGWSQQPSA-N. The full InChI is InChI=1S/C31H33BrN2O7/c1-30(2,3)41-28(36)26-25(18-11-13-19(14-12-18)39-17-7-10-24(35)38-4)31(27(34-26)22-15-16-23(32)40-22)20-8-5-6-9-21(20)33-29(31)37/h5-6,8-9,11-16,25-27,34H,7,10,17H2,1-4H3,(H,33,37)/t25-,26+,27-,31+/m1/s1.
What are the key properties of tert-butyl (2'S,3R,3'S,5'S)-5'-(5-bromofuran-2-yl)-3'-[4-(4-methoxy-4-oxobutoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
tert-butyl (2'S,3R,3'S,5'S)-5'-(5-bromofuran-2-yl)-3'-[4-(4-methoxy-4-oxobutoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 625.52 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2'S,3R,3'S,5'S)-5'-(5-bromofuran-2-yl)-3'-[4-(4-methoxy-4-oxobutoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 177493399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).