methyl 2-bromo-3-(1H-indol-3-yl)propanoate

C12H12BrNO2 — CID 82627645

IUPACmethyl 2-bromo-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Br)Cc1c[nH]c2ccccc12
InChIInChI=1S/C12H12BrNO2/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h2-5,7,10,14H,6H2,1H3
InChIKeyKPMLMVHYJQLVNF-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.65
Rot. Bonds3

About methyl 2-bromo-3-(1H-indol-3-yl)propanoate

methyl 2-bromo-3-(1H-indol-3-yl)propanoate (PubChem CID 82627645) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is methyl 2-bromo-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(1H-indol-3-yl)propanoate
PubChem CID82627645
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Namemethyl 2-bromo-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Br)Cc1c[nH]c2ccccc12
InChIInChI=1S/C12H12BrNO2/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h2-5,7,10,14H,6H2,1H3
InChIKeyKPMLMVHYJQLVNF-UHFFFAOYSA-N
XLogP2.65
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate
CID 134951107
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
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methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate
CID 102183905
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
methyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate
CID 58170676
methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate
CID 146188971
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(1H-indol-3-yl)propanoate (CID 82627645) is methyl 2-bromo-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(1H-indol-3-yl)propanoate is COC(=O)C(Br)Cc1c[nH]c2ccccc12.
What is the InChIKey of methyl 2-bromo-3-(1H-indol-3-yl)propanoate?
The InChIKey is KPMLMVHYJQLVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h2-5,7,10,14H,6H2,1H3.
What are the key properties of methyl 2-bromo-3-(1H-indol-3-yl)propanoate?
methyl 2-bromo-3-(1H-indol-3-yl)propanoate has a molecular weight of 282.14 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 82627645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).