methyl (2S)-2-(5-bromoindol-1-yl)propanoate

C12H12BrNO2 — CID 118001554

IUPACmethyl (2S)-2-(5-bromoindol-1-yl)propanoate
SMILESCOC(=O)[C@H](C)n1ccc2cc(Br)ccc21
InChIInChI=1S/C12H12BrNO2/c1-8(12(15)16-2)14-6-5-9-7-10(13)3-4-11(9)14/h3-8H,1-2H3/t8-/m0/s1
InChIKeyYTZBEOHRFVIVSU-QMMMGPOBSA-N
MW282.14 g/mol
LogP3.14
Rot. Bonds2

About methyl (2S)-2-(5-bromoindol-1-yl)propanoate

methyl (2S)-2-(5-bromoindol-1-yl)propanoate (PubChem CID 118001554) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is methyl (2S)-2-(5-bromoindol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(5-bromoindol-1-yl)propanoate
PubChem CID118001554
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Namemethyl (2S)-2-(5-bromoindol-1-yl)propanoate
SMILESCOC(=O)[C@H](C)n1ccc2cc(Br)ccc21
InChIInChI=1S/C12H12BrNO2/c1-8(12(15)16-2)14-6-5-9-7-10(13)3-4-11(9)14/h3-8H,1-2H3/t8-/m0/s1
InChIKeyYTZBEOHRFVIVSU-QMMMGPOBSA-N
XLogP3.14
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromoindol-1-yl)propanoic acid
CID 60756311
ethyl 2-(5-bromoindol-1-yl)pentanoate
CID 113345781
1-(5-bromoindol-1-yl)-N,N-dimethylethanamine
CID 170693260
methyl 2-(6-bromonaphthalen-2-yl)propanoate
CID 154165948
tert-butyl 2-(5-methylindol-1-yl)propanoate
CID 66336828
methyl 2-(6-methoxy-4-oxoquinolin-1-yl)propanoate
CID 53269611
methyl 1-(1-methoxy-1-oxopropan-2-yl)-2-oxopyridine-4-carboxylate
CID 46868567
N-[(5-bromoindol-1-yl)methyl]acetamide
CID 173119259
methyl 2-(4-fluoroindol-1-yl)propanoate
CID 59466070
methyl 2-(7-chloroindol-1-yl)propanoate
CID 103474207
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate
CID 172613347

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(5-bromoindol-1-yl)propanoate?
The IUPAC name of methyl (2S)-2-(5-bromoindol-1-yl)propanoate (CID 118001554) is methyl (2S)-2-(5-bromoindol-1-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(5-bromoindol-1-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(5-bromoindol-1-yl)propanoate is COC(=O)[C@H](C)n1ccc2cc(Br)ccc21.
What is the InChIKey of methyl (2S)-2-(5-bromoindol-1-yl)propanoate?
The InChIKey is YTZBEOHRFVIVSU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-8(12(15)16-2)14-6-5-9-7-10(13)3-4-11(9)14/h3-8H,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(5-bromoindol-1-yl)propanoate?
methyl (2S)-2-(5-bromoindol-1-yl)propanoate has a molecular weight of 282.14 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(5-bromoindol-1-yl)propanoate is sourced from PubChem (CID 118001554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).