tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate

C16H18BrNO4 — CID 163231154

IUPACtert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
SMILESCOC(=O)Cc1cn(C(=O)OC(C)(C)C)c2cc(Br)ccc12
InChIInChI=1S/C16H18BrNO4/c1-16(2,3)22-15(20)18-9-10(7-14(19)21-4)12-6-5-11(17)8-13(12)18/h5-6,8-9H,7H2,1-4H3
InChIKeyVWROIGFFPFDWFU-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.90
Rot. Bonds2

About tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate

tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate (PubChem CID 163231154) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
PubChem CID163231154
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Nametert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
SMILESCOC(=O)Cc1cn(C(=O)OC(C)(C)C)c2cc(Br)ccc12
InChIInChI=1S/C16H18BrNO4/c1-16(2,3)22-15(20)18-9-10(7-14(19)21-4)12-6-5-11(17)8-13(12)18/h5-6,8-9H,7H2,1-4H3
InChIKeyVWROIGFFPFDWFU-UHFFFAOYSA-N
XLogP3.90
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-bromo-3-[(2S)-2-[(2-chloroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate
CID 134884309
tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate
CID 138109219
tert-butyl 6-bromo-3-[(2S)-3-methoxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 11250348
tert-butyl 6-bromo-4-(hydroxymethyl)indole-1-carboxylate
CID 169261897
ethyl 6-chloro-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
CID 166554323
tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate
CID 53474034
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate
CID 123437889
tert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate
CID 134851711
tert-butyl 5-bromo-3-(2-methoxy-2-oxoethyl)-2-oxobenzimidazole-1-carboxylate
CID 177355080
methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate
CID 141482176
methyl 2-[5-bromo-1-(3-hydroxypropyl)indol-3-yl]acetate
CID 83946749

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate (CID 163231154) is tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate is COC(=O)Cc1cn(C(=O)OC(C)(C)C)c2cc(Br)ccc12.
What is the InChIKey of tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate?
The InChIKey is VWROIGFFPFDWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4/c1-16(2,3)22-15(20)18-9-10(7-14(19)21-4)12-6-5-11(17)8-13(12)18/h5-6,8-9H,7H2,1-4H3.
What are the key properties of tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate?
tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate has a molecular weight of 368.23 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate is sourced from PubChem (CID 163231154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).