tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate

C17H22BrNO3 — CID 172600879

IUPACtert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate
SMILESCCC1(CC)C(=O)N(C(=O)OC(C)(C)C)c2cc(Br)ccc21
InChIInChI=1S/C17H22BrNO3/c1-6-17(7-2)12-9-8-11(18)10-13(12)19(14(17)20)15(21)22-16(3,4)5/h8-10H,6-7H2,1-5H3
InChIKeyBMBPVVMVJKYOOI-UHFFFAOYSA-N
MW368.27 g/mol
LogP4.79
Rot. Bonds2

About tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate

tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate (PubChem CID 172600879) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate
PubChem CID172600879
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Nametert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate
SMILESCCC1(CC)C(=O)N(C(=O)OC(C)(C)C)c2cc(Br)ccc21
InChIInChI=1S/C17H22BrNO3/c1-6-17(7-2)12-9-8-11(18)10-13(12)19(14(17)20)15(21)22-16(3,4)5/h8-10H,6-7H2,1-5H3
InChIKeyBMBPVVMVJKYOOI-UHFFFAOYSA-N
XLogP4.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate
CID 58154275
tert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate
CID 102363906
CID 102222907
CID 102222907
tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697
tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
CID 46867340
tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102428670
tert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate
CID 134950747
tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 57366378
tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 170994216
1-O'-tert-butyl 3-O-ethyl 2-O-methyl (2S)-2-benzyl-5'-bromo-2'-oxo-5-phenylspiro[3H-pyrrole-4,3'-indole]-1',2,3-tricarboxylate
CID 102497785
tert-butyl (3S)-3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate
CID 11363145

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate (CID 172600879) is tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate is CCC1(CC)C(=O)N(C(=O)OC(C)(C)C)c2cc(Br)ccc21.
What is the InChIKey of tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate?
The InChIKey is BMBPVVMVJKYOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-6-17(7-2)12-9-8-11(18)10-13(12)19(14(17)20)15(21)22-16(3,4)5/h8-10H,6-7H2,1-5H3.
What are the key properties of tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate?
tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate has a molecular weight of 368.27 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate is sourced from PubChem (CID 172600879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).