methyl 2-amino-2-(4-bromo-1-methylindol-2-yl)acetate

C12H13BrN2O2 — CID 115071831

IUPACmethyl 2-amino-2-(4-bromo-1-methylindol-2-yl)acetate
SMILESCOC(=O)C(N)c1cc2c(Br)cccc2n1C
InChIInChI=1S/C12H13BrN2O2/c1-15-9-5-3-4-8(13)7(9)6-10(15)11(14)12(16)17-2/h3-6,11H,14H2,1-2H3
InChIKeyWDCLBJIXSFZPQE-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.11
Rot. Bonds2

About methyl 2-amino-2-(4-bromo-1-methylindol-2-yl)acetate

methyl 2-amino-2-(4-bromo-1-methylindol-2-yl)acetate (PubChem CID 115071831) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is methyl 2-amino-2-(4-bromo-1-methylindol-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-amino-2-(4-bromo-1-methylindol-2-yl)acetate
PubChem CID115071831
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Namemethyl 2-amino-2-(4-bromo-1-methylindol-2-yl)acetate
SMILESCOC(=O)C(N)c1cc2c(Br)cccc2n1C
InChIInChI=1S/C12H13BrN2O2/c1-15-9-5-3-4-8(13)7(9)6-10(15)11(14)12(16)17-2/h3-6,11H,14H2,1-2H3
InChIKeyWDCLBJIXSFZPQE-UHFFFAOYSA-N
XLogP2.11
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-(4-bromo-1-methylindol-2-yl)acetate?
The IUPAC name of methyl 2-amino-2-(4-bromo-1-methylindol-2-yl)acetate (CID 115071831) is methyl 2-amino-2-(4-bromo-1-methylindol-2-yl)acetate.
What is the SMILES notation for methyl 2-amino-2-(4-bromo-1-methylindol-2-yl)acetate?
The canonical SMILES for methyl 2-amino-2-(4-bromo-1-methylindol-2-yl)acetate is COC(=O)C(N)c1cc2c(Br)cccc2n1C.
What is the InChIKey of methyl 2-amino-2-(4-bromo-1-methylindol-2-yl)acetate?
The InChIKey is WDCLBJIXSFZPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-15-9-5-3-4-8(13)7(9)6-10(15)11(14)12(16)17-2/h3-6,11H,14H2,1-2H3.
What are the key properties of methyl 2-amino-2-(4-bromo-1-methylindol-2-yl)acetate?
methyl 2-amino-2-(4-bromo-1-methylindol-2-yl)acetate has a molecular weight of 297.15 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-(4-bromo-1-methylindol-2-yl)acetate is sourced from PubChem (CID 115071831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).