tert-butyl 1-amino-4-bromo-3-chloroindole-7-carboxylate

C13H14BrClN2O2 — CID 174365549

IUPACtert-butyl 1-amino-4-bromo-3-chloroindole-7-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(Br)c2c(Cl)cn(N)c12
InChIInChI=1S/C13H14BrClN2O2/c1-13(2,3)19-12(18)7-4-5-8(14)10-9(15)6-17(16)11(7)10/h4-6H,16H2,1-3H3
InChIKeyIXDCMLBAFSFALW-UHFFFAOYSA-N
MW345.62 g/mol
LogP3.73
Rot. Bonds1

About tert-butyl 1-amino-4-bromo-3-chloroindole-7-carboxylate

tert-butyl 1-amino-4-bromo-3-chloroindole-7-carboxylate (PubChem CID 174365549) has the molecular formula C13H14BrClN2O2 and a molecular weight of 345.62 g/mol. Its IUPAC name is tert-butyl 1-amino-4-bromo-3-chloroindole-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-amino-4-bromo-3-chloroindole-7-carboxylate
PubChem CID174365549
Molecular FormulaC13H14BrClN2O2
Molecular Weight345.62 g/mol
Exact Mass343.99
IUPAC Nametert-butyl 1-amino-4-bromo-3-chloroindole-7-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(Br)c2c(Cl)cn(N)c12
InChIInChI=1S/C13H14BrClN2O2/c1-13(2,3)19-12(18)7-4-5-8(14)10-9(15)6-17(16)11(7)10/h4-6H,16H2,1-3H3
InChIKeyIXDCMLBAFSFALW-UHFFFAOYSA-N
XLogP3.73
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-amino-4-bromo-3-chloroindole-7-carboxylate?
The IUPAC name of tert-butyl 1-amino-4-bromo-3-chloroindole-7-carboxylate (CID 174365549) is tert-butyl 1-amino-4-bromo-3-chloroindole-7-carboxylate.
What is the SMILES notation for tert-butyl 1-amino-4-bromo-3-chloroindole-7-carboxylate?
The canonical SMILES for tert-butyl 1-amino-4-bromo-3-chloroindole-7-carboxylate is CC(C)(C)OC(=O)c1ccc(Br)c2c(Cl)cn(N)c12.
What is the InChIKey of tert-butyl 1-amino-4-bromo-3-chloroindole-7-carboxylate?
The InChIKey is IXDCMLBAFSFALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2/c1-13(2,3)19-12(18)7-4-5-8(14)10-9(15)6-17(16)11(7)10/h4-6H,16H2,1-3H3.
What are the key properties of tert-butyl 1-amino-4-bromo-3-chloroindole-7-carboxylate?
tert-butyl 1-amino-4-bromo-3-chloroindole-7-carboxylate has a molecular weight of 345.62 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-amino-4-bromo-3-chloroindole-7-carboxylate is sourced from PubChem (CID 174365549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).