tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate

C14H18BrNO2 — CID 153360716

IUPACtert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate
SMILESCc1cc(Br)cc2c1N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C14H18BrNO2/c1-9-7-11(15)8-10-5-6-16(12(9)10)13(17)18-14(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyGLZMGYDAAVPDIR-UHFFFAOYSA-N
MW312.21 g/mol
LogP4.06
Rot. Bonds

About tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate

tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate (PubChem CID 153360716) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate
PubChem CID153360716
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Nametert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate
SMILESCc1cc(Br)cc2c1N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C14H18BrNO2/c1-9-7-11(15)8-10-5-6-16(12(9)10)13(17)18-14(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyGLZMGYDAAVPDIR-UHFFFAOYSA-N
XLogP4.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 5-bromo-7-(2-ethoxy-2-oxoacetyl)-2,3-dihydroindole-1-carboxylate
CID 71256018
tert-butyl 6-amino-5-methyl-2,3-dihydroindole-1-carboxylate
CID 83212361
tert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589231
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate
CID 158223864
tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate
CID 82382818
7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 163584964
tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
CID 1481360
tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 121207730
tert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate
CID 117275355
tert-butyl 6-bromo-8-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazine-3-carboxylate
CID 166172723
1-(5-bromo-7-methoxy-2,3-dihydroindol-1-yl)ethanone
CID 82379295

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate (CID 153360716) is tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate is Cc1cc(Br)cc2c1N(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate?
The InChIKey is GLZMGYDAAVPDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-7-11(15)8-10-5-6-16(12(9)10)13(17)18-14(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 153360716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).