tert-butyl 3-bromo-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]indole-1-carboxylate

C21H29BrN2O4 — CID 134973677

IUPACtert-butyl 3-bromo-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]indole-1-carboxylate
SMILESCCOC(=O)[C@@H](NCc1c(Br)c2ccccc2n1C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C21H29BrN2O4/c1-7-27-19(25)18(13(2)3)23-12-16-17(22)14-10-8-9-11-15(14)24(16)20(26)28-21(4,5)6/h8-11,13,18,23H,7,12H2,1-6H3/t18-/m0/s1
InChIKeyKIEAXDXBJPHUFY-SFHVURJKSA-N
MW453.38 g/mol
LogP4.86
Rot. Bonds6

About tert-butyl 3-bromo-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]indole-1-carboxylate

tert-butyl 3-bromo-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]indole-1-carboxylate (PubChem CID 134973677) has the molecular formula C21H29BrN2O4 and a molecular weight of 453.38 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]indole-1-carboxylate
PubChem CID134973677
Molecular FormulaC21H29BrN2O4
Molecular Weight453.38 g/mol
Exact Mass452.13
IUPAC Nametert-butyl 3-bromo-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]indole-1-carboxylate
SMILESCCOC(=O)[C@@H](NCc1c(Br)c2ccccc2n1C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C21H29BrN2O4/c1-7-27-19(25)18(13(2)3)23-12-16-17(22)14-10-8-9-11-15(14)24(16)20(26)28-21(4,5)6/h8-11,13,18,23H,7,12H2,1-6H3/t18-/m0/s1
InChIKeyKIEAXDXBJPHUFY-SFHVURJKSA-N
XLogP4.86
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]indole-1-carboxylate (CID 134973677) is tert-butyl 3-bromo-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]indole-1-carboxylate is CCOC(=O)[C@@H](NCc1c(Br)c2ccccc2n1C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl 3-bromo-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]indole-1-carboxylate?
The InChIKey is KIEAXDXBJPHUFY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29BrN2O4/c1-7-27-19(25)18(13(2)3)23-12-16-17(22)14-10-8-9-11-15(14)24(16)20(26)28-21(4,5)6/h8-11,13,18,23H,7,12H2,1-6H3/t18-/m0/s1.
What are the key properties of tert-butyl 3-bromo-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]indole-1-carboxylate?
tert-butyl 3-bromo-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]indole-1-carboxylate has a molecular weight of 453.38 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]indole-1-carboxylate is sourced from PubChem (CID 134973677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).