tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate

C14H18BrNO3 — CID 102395681

IUPACtert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccc(Br)cc2C[C@@H]1CO
InChIInChI=1S/C14H18BrNO3/c1-14(2,3)19-13(18)16-11(8-17)7-9-6-10(15)4-5-12(9)16/h4-6,11,17H,7-8H2,1-3H3/t11-/m1/s1
InChIKeyLLNNNJHNHLHXFN-LLVKDONJSA-N
MW328.21 g/mol
LogP3.11
Rot. Bonds1

About tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate

tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 102395681) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
PubChem CID102395681
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Nametert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccc(Br)cc2C[C@@H]1CO
InChIInChI=1S/C14H18BrNO3/c1-14(2,3)19-13(18)16-11(8-17)7-9-6-10(15)4-5-12(9)16/h4-6,11,17H,7-8H2,1-3H3/t11-/m1/s1
InChIKeyLLNNNJHNHLHXFN-LLVKDONJSA-N
XLogP3.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
CID 175968709
tert-butyl (2S)-5-bromo-2-(2-methoxyacetyl)-2,3-dihydroindole-1-carboxylate
CID 11164566
tert-butyl (2R)-5-bromo-2-[(E)-3-oxobut-1-enyl]-2,3-dihydroindole-1-carboxylate
CID 102395682
tert-butyl 3-amino-6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83764303
tert-butyl 2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 122199003
tert-butyl 7-bromo-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589404
tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate
CID 175968649
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 22626861
tert-butyl (2S)-2-(aminomethyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124681204
tert-butyl (2R)-2-(aminomethyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124681203
(2R)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 175870480
tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
CID 85217316

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate (CID 102395681) is tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1c2ccc(Br)cc2C[C@@H]1CO.
What is the InChIKey of tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is LLNNNJHNHLHXFN-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-14(2,3)19-13(18)16-11(8-17)7-9-6-10(15)4-5-12(9)16/h4-6,11,17H,7-8H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate?
tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 328.21 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 102395681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).