2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

C22H28BrNO5 — CID 90396714

IUPAC2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCCC2C[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H28BrNO5/c1-22(2,3)29-21(27)24-17-7-5-4-6-15(17)12-18(24)20(26)28-13-19(25)14-8-10-16(23)11-9-14/h8-11,15,17-18H,4-7,12-13H2,1-3H3/t15?,17?,18-/m0/s1
InChIKeyQSJMDVFXVKBSLY-VJFUWPCTSA-N
MW466.37 g/mol
LogP4.74
Rot. Bonds4

About 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (PubChem CID 90396714) has the molecular formula C22H28BrNO5 and a molecular weight of 466.37 g/mol. Its IUPAC name is 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
PubChem CID90396714
Molecular FormulaC22H28BrNO5
Molecular Weight466.37 g/mol
Exact Mass465.12
IUPAC Name2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCCC2C[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H28BrNO5/c1-22(2,3)29-21(27)24-17-7-5-4-6-15(17)12-18(24)20(26)28-13-19(25)14-8-10-16(23)11-9-14/h8-11,15,17-18H,4-7,12-13H2,1-3H3/t15?,17?,18-/m0/s1
InChIKeyQSJMDVFXVKBSLY-VJFUWPCTSA-N
XLogP4.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate with MolForge

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Related Compounds

3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58209555
2-O-[2-[6-[2-[(2S,3aS,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2-oxoethoxy]carbonylbiphenylen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate
CID 71262637
1-O-tert-butyl 2-O-(chloromethyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 165439577
1-O-tert-butyl 2-O-[2-(9,9-difluoro-7-propan-2-ylfluoren-2-yl)-2-oxoethyl] 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate;ethane
CID 144527954
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 122491760
2-O-tert-butyl 3-O-[2-[4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]naphthalen-1-yl]phenyl]-2-oxoethyl] (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 66982331
2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
CID 58499000
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 118477918
tert-butyl (2S,3aS,7aS)-2-[(2-amino-5-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 86674083
tert-butyl (2S,3aS,7aS)-2-[(2-amino-4-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 86674082
3-O-[2-(6-bromoquinoxalin-2-yl)-2-oxoethyl] 2-O-tert-butyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 66982025
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine
CID 158186859

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (CID 90396714) is 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C2CCCCC2C[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The InChIKey is QSJMDVFXVKBSLY-VJFUWPCTSA-N. The full InChI is InChI=1S/C22H28BrNO5/c1-22(2,3)29-21(27)24-17-7-5-4-6-15(17)12-18(24)20(26)28-13-19(25)14-8-10-16(23)11-9-14/h8-11,15,17-18H,4-7,12-13H2,1-3H3/t15?,17?,18-/m0/s1.
What are the key properties of 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate has a molecular weight of 466.37 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 90396714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).