tert-butyl (2R)-5-bromo-2-[(E)-3-oxobut-1-enyl]-2,3-dihydroindole-1-carboxylate

C17H20BrNO3 — CID 102395682

IUPACtert-butyl (2R)-5-bromo-2-[(E)-3-oxobut-1-enyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(=O)/C=C/[C@H]1Cc2cc(Br)ccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H20BrNO3/c1-11(20)5-7-14-10-12-9-13(18)6-8-15(12)19(14)16(21)22-17(2,3)4/h5-9,14H,10H2,1-4H3/b7-5+/t14-/m0/s1
InChIKeyYBBWTQFWYITOJP-DYLGSBMWSA-N
MW366.26 g/mol
LogP4.26
Rot. Bonds2

About tert-butyl (2R)-5-bromo-2-[(E)-3-oxobut-1-enyl]-2,3-dihydroindole-1-carboxylate

tert-butyl (2R)-5-bromo-2-[(E)-3-oxobut-1-enyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 102395682) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is tert-butyl (2R)-5-bromo-2-[(E)-3-oxobut-1-enyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-5-bromo-2-[(E)-3-oxobut-1-enyl]-2,3-dihydroindole-1-carboxylate
PubChem CID102395682
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Nametert-butyl (2R)-5-bromo-2-[(E)-3-oxobut-1-enyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(=O)/C=C/[C@H]1Cc2cc(Br)ccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H20BrNO3/c1-11(20)5-7-14-10-12-9-13(18)6-8-15(12)19(14)16(21)22-17(2,3)4/h5-9,14H,10H2,1-4H3/b7-5+/t14-/m0/s1
InChIKeyYBBWTQFWYITOJP-DYLGSBMWSA-N
XLogP4.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-5-bromo-2-[(E)-3-oxobut-1-enyl]-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
CID 102395681
tert-butyl (2S)-5-bromo-2-(2-methoxyacetyl)-2,3-dihydroindole-1-carboxylate
CID 11164566
tert-butyl 3-amino-6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83764303
tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
tert-butyl 7-bromo-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589404
tert-butyl 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 55978207
(2R)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 175870480
5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate
CID 158223864
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 22626861
tert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
CID 150909685
tert-butyl (4R)-6-bromo-4-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86337029
tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate
CID 58154275

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-5-bromo-2-[(E)-3-oxobut-1-enyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-5-bromo-2-[(E)-3-oxobut-1-enyl]-2,3-dihydroindole-1-carboxylate (CID 102395682) is tert-butyl (2R)-5-bromo-2-[(E)-3-oxobut-1-enyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-5-bromo-2-[(E)-3-oxobut-1-enyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-5-bromo-2-[(E)-3-oxobut-1-enyl]-2,3-dihydroindole-1-carboxylate is CC(=O)/C=C/[C@H]1Cc2cc(Br)ccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-5-bromo-2-[(E)-3-oxobut-1-enyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is YBBWTQFWYITOJP-DYLGSBMWSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-11(20)5-7-14-10-12-9-13(18)6-8-15(12)19(14)16(21)22-17(2,3)4/h5-9,14H,10H2,1-4H3/b7-5+/t14-/m0/s1.
What are the key properties of tert-butyl (2R)-5-bromo-2-[(E)-3-oxobut-1-enyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl (2R)-5-bromo-2-[(E)-3-oxobut-1-enyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 366.26 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-5-bromo-2-[(E)-3-oxobut-1-enyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 102395682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).