tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate

C15H19BrN2O2 — CID 138109219

IUPACtert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CCN)c2cc(Br)ccc21
InChIInChI=1S/C15H19BrN2O2/c1-15(2,3)20-14(19)18-9-10(6-7-17)12-8-11(16)4-5-13(12)18/h4-5,8-9H,6-7,17H2,1-3H3
InChIKeyUVXMWIBBFKGXIK-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.69
Rot. Bonds2

About tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate

tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate (PubChem CID 138109219) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate
PubChem CID138109219
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Nametert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CCN)c2cc(Br)ccc21
InChIInChI=1S/C15H19BrN2O2/c1-15(2,3)20-14(19)18-9-10(6-7-17)12-8-11(16)4-5-13(12)18/h4-5,8-9H,6-7,17H2,1-3H3
InChIKeyUVXMWIBBFKGXIK-UHFFFAOYSA-N
XLogP3.69
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride
CID 18526246
tert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate
CID 134851711
tert-butyl 5-bromo-3-(1-carbamoylcyclopropyl)indole-1-carboxylate
CID 175567808
tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
CID 163231154
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
tert-butyl 5-bromo-3-(cyclopropylamino)indole-1-carboxylate
CID 175567667
2-(5-bromo-1-methylindol-3-yl)ethanamine
CID 71560076
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
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-(dimethylamino)ethyl]-5-formylindole-1-carboxylate
CID 19970899
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate (CID 138109219) is tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CCN)c2cc(Br)ccc21.
What is the InChIKey of tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate?
The InChIKey is UVXMWIBBFKGXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-15(2,3)20-14(19)18-9-10(6-7-17)12-8-11(16)4-5-13(12)18/h4-5,8-9H,6-7,17H2,1-3H3.
What are the key properties of tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate?
tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate has a molecular weight of 339.23 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate is sourced from PubChem (CID 138109219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).