ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate

C13H15BrN2O2 — CID 14828752

IUPACethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(N)Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C13H15BrN2O2/c1-2-18-13(17)11(15)5-8-7-16-12-4-3-9(14)6-10(8)12/h3-4,6-7,11,16H,2,5,15H2,1H3
InChIKeySFZGEFLYBJGMPV-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.36
Rot. Bonds4

About ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate

ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate (PubChem CID 14828752) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate
PubChem CID14828752
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Nameethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(N)Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C13H15BrN2O2/c1-2-18-13(17)11(15)5-8-7-16-12-4-3-9(14)6-10(8)12/h3-4,6-7,11,16H,2,5,15H2,1H3
InChIKeySFZGEFLYBJGMPV-UHFFFAOYSA-N
XLogP2.36
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate?
The IUPAC name of ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate (CID 14828752) is ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate is CCOC(=O)C(N)Cc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate?
The InChIKey is SFZGEFLYBJGMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-2-18-13(17)11(15)5-8-7-16-12-4-3-9(14)6-10(8)12/h3-4,6-7,11,16H,2,5,15H2,1H3.
What are the key properties of ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate?
ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate has a molecular weight of 311.18 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate is sourced from PubChem (CID 14828752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).