indol-1-yl 2-bromo-2-methylpropanoate

C12H12BrNO2 — CID 175398791

IUPACindol-1-yl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)On1ccc2ccccc21
InChIInChI=1S/C12H12BrNO2/c1-12(2,13)11(15)16-14-8-7-9-5-3-4-6-10(9)14/h3-8H,1-2H3
InChIKeyHKGOWYJTJSJRBB-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.77
Rot. Bonds2

About indol-1-yl 2-bromo-2-methylpropanoate

indol-1-yl 2-bromo-2-methylpropanoate (PubChem CID 175398791) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is indol-1-yl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Nameindol-1-yl 2-bromo-2-methylpropanoate
PubChem CID175398791
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Nameindol-1-yl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)On1ccc2ccccc21
InChIInChI=1S/C12H12BrNO2/c1-12(2,13)11(15)16-14-8-7-9-5-3-4-6-10(9)14/h3-8H,1-2H3
InChIKeyHKGOWYJTJSJRBB-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diindol-1-yl carbonate
CID 154640293
O-indol-1-ylhydroxylamine
CID 57016853
butyl indol-1-yl carbonate
CID 67701904
2-hydroxy-2-indol-1-ylpropanoic acid
CID 21286278
4-indol-1-yl-2,2-dimethylbutanoic acid
CID 65248466
ethyl 2-indol-1-yloxyacetate
CID 19786741
N-tert-butyl-2-indol-1-ylacetamide
CID 47348922
tert-butyl indazol-1-yl carbonate
CID 68841004
ethane;1-methylindole;oxalyl dichloride
CID 90879364
1-indol-1-ylheptan-4-one
CID 142802450
[2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate
CID 101006572
1-indol-1-ylethanone;hydrochloride
CID 21333501

Frequently Asked Questions

What is the IUPAC name of indol-1-yl 2-bromo-2-methylpropanoate?
The IUPAC name of indol-1-yl 2-bromo-2-methylpropanoate (CID 175398791) is indol-1-yl 2-bromo-2-methylpropanoate.
What is the SMILES notation for indol-1-yl 2-bromo-2-methylpropanoate?
The canonical SMILES for indol-1-yl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)On1ccc2ccccc21.
What is the InChIKey of indol-1-yl 2-bromo-2-methylpropanoate?
The InChIKey is HKGOWYJTJSJRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-12(2,13)11(15)16-14-8-7-9-5-3-4-6-10(9)14/h3-8H,1-2H3.
What are the key properties of indol-1-yl 2-bromo-2-methylpropanoate?
indol-1-yl 2-bromo-2-methylpropanoate has a molecular weight of 282.14 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for indol-1-yl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 175398791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).