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

C13H15BrN2O2 — CID 15343755

IUPACethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate
SMILESCCOC(=O)[C@@H](N)Cc1c(Br)[nH]c2ccccc12
InChIInChI=1S/C13H15BrN2O2/c1-2-18-13(17)10(15)7-9-8-5-3-4-6-11(8)16-12(9)14/h3-6,10,16H,2,7,15H2,1H3/t10-/m0/s1
InChIKeySNZUQBDPLRFJLH-JTQLQIEISA-N
MW311.18 g/mol
LogP2.36
Rot. Bonds4

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

ethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate (PubChem CID 15343755) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate
PubChem CID15343755
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Nameethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate
SMILESCCOC(=O)[C@@H](N)Cc1c(Br)[nH]c2ccccc12
InChIInChI=1S/C13H15BrN2O2/c1-2-18-13(17)10(15)7-9-8-5-3-4-6-11(8)16-12(9)14/h3-6,10,16H,2,7,15H2,1H3/t10-/m0/s1
InChIKeySNZUQBDPLRFJLH-JTQLQIEISA-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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Related Compounds

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CID 688583
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]butanedioate
CID 10742896
(2R)-1-(2-bromo-1H-indol-3-yl)-N,N-dimethylpropan-2-amine
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methyl 2-(2-bromo-1H-indol-3-yl)acetate
CID 27281283
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate?
The IUPAC name of ethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate (CID 15343755) is ethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate is CCOC(=O)[C@@H](N)Cc1c(Br)[nH]c2ccccc12.
What is the InChIKey of ethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate?
The InChIKey is SNZUQBDPLRFJLH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-2-18-13(17)10(15)7-9-8-5-3-4-6-11(8)16-12(9)14/h3-6,10,16H,2,7,15H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate?
ethyl (2S)-2-amino-3-(2-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 (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate is sourced from PubChem (CID 15343755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).