methyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;hydrochloride

C12H14BrClN2O2 — CID 14728700

IUPACmethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;hydrochloride
SMILESCOC(=O)C(N)Cc1c[nH]c2ccc(Br)cc12.Cl
InChIInChI=1S/C12H13BrN2O2.ClH/c1-17-12(16)10(14)4-7-6-15-11-3-2-8(13)5-9(7)11;/h2-3,5-6,10,15H,4,14H2,1H3;1H
InChIKeyNEJMOBJMJDSWJX-UHFFFAOYSA-N
MW333.61 g/mol
LogP2.39
Rot. Bonds3

About methyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;hydrochloride

methyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;hydrochloride (PubChem CID 14728700) has the molecular formula C12H14BrClN2O2 and a molecular weight of 333.61 g/mol. Its IUPAC name is methyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;hydrochloride
PubChem CID14728700
Molecular FormulaC12H14BrClN2O2
Molecular Weight333.61 g/mol
Exact Mass331.99
IUPAC Namemethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;hydrochloride
SMILESCOC(=O)C(N)Cc1c[nH]c2ccc(Br)cc12.Cl
InChIInChI=1S/C12H13BrN2O2.ClH/c1-17-12(16)10(14)4-7-6-15-11-3-2-8(13)5-9(7)11;/h2-3,5-6,10,15H,4,14H2,1H3;1H
InChIKeyNEJMOBJMJDSWJX-UHFFFAOYSA-N
XLogP2.39
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.61
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;hydrochloride?
The IUPAC name of methyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;hydrochloride (CID 14728700) is methyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;hydrochloride is COC(=O)C(N)Cc1c[nH]c2ccc(Br)cc12.Cl.
What is the InChIKey of methyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;hydrochloride?
The InChIKey is NEJMOBJMJDSWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2.ClH/c1-17-12(16)10(14)4-7-6-15-11-3-2-8(13)5-9(7)11;/h2-3,5-6,10,15H,4,14H2,1H3;1H.
What are the key properties of methyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;hydrochloride?
methyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;hydrochloride has a molecular weight of 333.61 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;hydrochloride is sourced from PubChem (CID 14728700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).