tert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate

C15H20BrN3O2 — CID 134851711

IUPACtert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(N)CN)c2cc(Br)ccc21
InChIInChI=1S/C15H20BrN3O2/c1-15(2,3)21-14(20)19-8-11(12(18)7-17)10-6-9(16)4-5-13(10)19/h4-6,8,12H,7,17-18H2,1-3H3
InChIKeyUZYGLFWKPNKQSU-UHFFFAOYSA-N
MW354.25 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate

tert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate (PubChem CID 134851711) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate
PubChem CID134851711
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Nametert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(N)CN)c2cc(Br)ccc21
InChIInChI=1S/C15H20BrN3O2/c1-15(2,3)21-14(20)19-8-11(12(18)7-17)10-6-9(16)4-5-13(10)19/h4-6,8,12H,7,17-18H2,1-3H3
InChIKeyUZYGLFWKPNKQSU-UHFFFAOYSA-N
XLogP3.15
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate
CID 138109219
tert-butyl 5-bromo-3-(1-carbamoylcyclopropyl)indole-1-carboxylate
CID 175567808
tert-butyl 5-bromo-3-(cyclopropylamino)indole-1-carboxylate
CID 175567667
tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
CID 163231154
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
CID 21072274
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
CID 153425987
(2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 162691889
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-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[(R)-amino-[2-(2-hydroxyethyl)phenyl]methyl]indole-1-carboxylate
CID 25257746

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate (CID 134851711) is tert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(N)CN)c2cc(Br)ccc21.
What is the InChIKey of tert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate?
The InChIKey is UZYGLFWKPNKQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-15(2,3)21-14(20)19-8-11(12(18)7-17)10-6-9(16)4-5-13(10)19/h4-6,8,12H,7,17-18H2,1-3H3.
What are the key properties of tert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate?
tert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate has a molecular weight of 354.25 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate is sourced from PubChem (CID 134851711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).