ethyl (3S)-3-(6-bromo-1H-indol-3-yl)-3-phenylpropanoate

C19H18BrNO2 — CID 134955651

IUPACethyl (3S)-3-(6-bromo-1H-indol-3-yl)-3-phenylpropanoate
SMILESCCOC(=O)C[C@@H](c1ccccc1)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C19H18BrNO2/c1-2-23-19(22)11-16(13-6-4-3-5-7-13)17-12-21-18-10-14(20)8-9-15(17)18/h3-10,12,16,21H,2,11H2,1H3/t16-/m0/s1
InChIKeyZCXZTSXCMURQJY-INIZCTEOSA-N
MW372.26 g/mol
LogP5.02
Rot. Bonds5

About ethyl (3S)-3-(6-bromo-1H-indol-3-yl)-3-phenylpropanoate

ethyl (3S)-3-(6-bromo-1H-indol-3-yl)-3-phenylpropanoate (PubChem CID 134955651) has the molecular formula C19H18BrNO2 and a molecular weight of 372.26 g/mol. Its IUPAC name is ethyl (3S)-3-(6-bromo-1H-indol-3-yl)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(6-bromo-1H-indol-3-yl)-3-phenylpropanoate
PubChem CID134955651
Molecular FormulaC19H18BrNO2
Molecular Weight372.26 g/mol
Exact Mass371.05
IUPAC Nameethyl (3S)-3-(6-bromo-1H-indol-3-yl)-3-phenylpropanoate
SMILESCCOC(=O)C[C@@H](c1ccccc1)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C19H18BrNO2/c1-2-23-19(22)11-16(13-6-4-3-5-7-13)17-12-21-18-10-14(20)8-9-15(17)18/h3-10,12,16,21H,2,11H2,1H3/t16-/m0/s1
InChIKeyZCXZTSXCMURQJY-INIZCTEOSA-N
XLogP5.02
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.26
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(6-bromo-1H-indol-3-yl)-3-phenylpropanoate?
The IUPAC name of ethyl (3S)-3-(6-bromo-1H-indol-3-yl)-3-phenylpropanoate (CID 134955651) is ethyl (3S)-3-(6-bromo-1H-indol-3-yl)-3-phenylpropanoate.
What is the SMILES notation for ethyl (3S)-3-(6-bromo-1H-indol-3-yl)-3-phenylpropanoate?
The canonical SMILES for ethyl (3S)-3-(6-bromo-1H-indol-3-yl)-3-phenylpropanoate is CCOC(=O)C[C@@H](c1ccccc1)c1c[nH]c2cc(Br)ccc12.
What is the InChIKey of ethyl (3S)-3-(6-bromo-1H-indol-3-yl)-3-phenylpropanoate?
The InChIKey is ZCXZTSXCMURQJY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18BrNO2/c1-2-23-19(22)11-16(13-6-4-3-5-7-13)17-12-21-18-10-14(20)8-9-15(17)18/h3-10,12,16,21H,2,11H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-3-(6-bromo-1H-indol-3-yl)-3-phenylpropanoate?
ethyl (3S)-3-(6-bromo-1H-indol-3-yl)-3-phenylpropanoate has a molecular weight of 372.26 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(6-bromo-1H-indol-3-yl)-3-phenylpropanoate is sourced from PubChem (CID 134955651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).