tert-butyl 1'-(4-bromophenyl)-6-hydroxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;methanol

C23H27BrN2O5 — CID 145438950

IUPACtert-butyl 1'-(4-bromophenyl)-6-hydroxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;methanol
SMILESCC(C)(C)OC(=O)N1c2cc(O)ccc2CC12CCN(c1ccc(Br)cc1)C2=O.CO
InChIInChI=1S/C22H23BrN2O4.CH4O/c1-21(2,3)29-20(28)25-18-12-17(26)9-4-14(18)13-22(25)10-11-24(19(22)27)16-7-5-15(23)6-8-16;1-2/h4-9,12,26H,10-11,13H2,1-3H3;2H,1H3
InChIKeyLJQJFSCCIVMMGB-UHFFFAOYSA-N
MW491.38 g/mol
LogP4.24
Rot. Bonds1

About tert-butyl 1'-(4-bromophenyl)-6-hydroxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;methanol

tert-butyl 1'-(4-bromophenyl)-6-hydroxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;methanol (PubChem CID 145438950) has the molecular formula C23H27BrN2O5 and a molecular weight of 491.38 g/mol. Its IUPAC name is tert-butyl 1'-(4-bromophenyl)-6-hydroxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;methanol.

Molecular Properties

Compound Nametert-butyl 1'-(4-bromophenyl)-6-hydroxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;methanol
PubChem CID145438950
Molecular FormulaC23H27BrN2O5
Molecular Weight491.38 g/mol
Exact Mass490.11
IUPAC Nametert-butyl 1'-(4-bromophenyl)-6-hydroxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;methanol
SMILESCC(C)(C)OC(=O)N1c2cc(O)ccc2CC12CCN(c1ccc(Br)cc1)C2=O.CO
InChIInChI=1S/C22H23BrN2O4.CH4O/c1-21(2,3)29-20(28)25-18-12-17(26)9-4-14(18)13-22(25)10-11-24(19(22)27)16-7-5-15(23)6-8-16;1-2/h4-9,12,26H,10-11,13H2,1-3H3;2H,1H3
InChIKeyLJQJFSCCIVMMGB-UHFFFAOYSA-N
XLogP4.24
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1'-(4-bromophenyl)-6-hydroxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1'-(4-bromophenyl)-6-methoxy-1-methylspiro[3H-indole-2,3'-pyrrolidine]-2'-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;6-methoxy-1-methyl-1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[3H-indole-2,3'-pyrrolidine]-2'-one
CID 158447637
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 6-hydroxy-2-methyl-2,3-dihydroindole-1-carboxylate
CID 130067891
tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate
CID 58154275
tert-butyl 7-bromo-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 118266948
tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate
CID 139568880
tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 18379530
tert-butyl 7-(6-amino-3-pyridinyl)-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 67354954
tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 57366378
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647
acetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane
CID 143192754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1'-(4-bromophenyl)-6-hydroxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;methanol?
The IUPAC name of tert-butyl 1'-(4-bromophenyl)-6-hydroxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;methanol (CID 145438950) is tert-butyl 1'-(4-bromophenyl)-6-hydroxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;methanol.
What is the SMILES notation for tert-butyl 1'-(4-bromophenyl)-6-hydroxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;methanol?
The canonical SMILES for tert-butyl 1'-(4-bromophenyl)-6-hydroxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;methanol is CC(C)(C)OC(=O)N1c2cc(O)ccc2CC12CCN(c1ccc(Br)cc1)C2=O.CO.
What is the InChIKey of tert-butyl 1'-(4-bromophenyl)-6-hydroxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;methanol?
The InChIKey is LJQJFSCCIVMMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O4.CH4O/c1-21(2,3)29-20(28)25-18-12-17(26)9-4-14(18)13-22(25)10-11-24(19(22)27)16-7-5-15(23)6-8-16;1-2/h4-9,12,26H,10-11,13H2,1-3H3;2H,1H3.
What are the key properties of tert-butyl 1'-(4-bromophenyl)-6-hydroxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;methanol?
tert-butyl 1'-(4-bromophenyl)-6-hydroxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;methanol has a molecular weight of 491.38 g/mol, XLogP of 4.24, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1'-(4-bromophenyl)-6-hydroxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;methanol is sourced from PubChem (CID 145438950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).