tert-butyl (2S)-5-bromo-2-(2-methoxyacetyl)-2,3-dihydroindole-1-carboxylate

C16H20BrNO4 — CID 11164566

IUPACtert-butyl (2S)-5-bromo-2-(2-methoxyacetyl)-2,3-dihydroindole-1-carboxylate
SMILESCOCC(=O)[C@@H]1Cc2cc(Br)ccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20BrNO4/c1-16(2,3)22-15(20)18-12-6-5-11(17)7-10(12)8-13(18)14(19)9-21-4/h5-7,13H,8-9H2,1-4H3/t13-/m0/s1
InChIKeyISEYJYMNJQLVRJ-ZDUSSCGKSA-N
MW370.24 g/mol
LogP3.33
Rot. Bonds3

About tert-butyl (2S)-5-bromo-2-(2-methoxyacetyl)-2,3-dihydroindole-1-carboxylate

tert-butyl (2S)-5-bromo-2-(2-methoxyacetyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 11164566) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is tert-butyl (2S)-5-bromo-2-(2-methoxyacetyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-5-bromo-2-(2-methoxyacetyl)-2,3-dihydroindole-1-carboxylate
PubChem CID11164566
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Nametert-butyl (2S)-5-bromo-2-(2-methoxyacetyl)-2,3-dihydroindole-1-carboxylate
SMILESCOCC(=O)[C@@H]1Cc2cc(Br)ccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20BrNO4/c1-16(2,3)22-15(20)18-12-6-5-11(17)7-10(12)8-13(18)14(19)9-21-4/h5-7,13H,8-9H2,1-4H3/t13-/m0/s1
InChIKeyISEYJYMNJQLVRJ-ZDUSSCGKSA-N
XLogP3.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
CID 102395681
tert-butyl (2R)-5-bromo-2-[(E)-3-oxobut-1-enyl]-2,3-dihydroindole-1-carboxylate
CID 102395682
(2R)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 175870480
tert-butyl 3-amino-6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83764303
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
tert-butyl 7-bromo-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589404
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate
CID 54545913
tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate
CID 58154275
tert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
CID 175968732
tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate
CID 139568880
tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
CID 175968709

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-bromo-2-(2-methoxyacetyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-5-bromo-2-(2-methoxyacetyl)-2,3-dihydroindole-1-carboxylate (CID 11164566) is tert-butyl (2S)-5-bromo-2-(2-methoxyacetyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-5-bromo-2-(2-methoxyacetyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-5-bromo-2-(2-methoxyacetyl)-2,3-dihydroindole-1-carboxylate is COCC(=O)[C@@H]1Cc2cc(Br)ccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5-bromo-2-(2-methoxyacetyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is ISEYJYMNJQLVRJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-16(2,3)22-15(20)18-12-6-5-11(17)7-10(12)8-13(18)14(19)9-21-4/h5-7,13H,8-9H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-5-bromo-2-(2-methoxyacetyl)-2,3-dihydroindole-1-carboxylate?
tert-butyl (2S)-5-bromo-2-(2-methoxyacetyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 370.24 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-bromo-2-(2-methoxyacetyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 11164566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).