methyl 2-(1-acetyl-6-chloroindol-3-yl)-2-aminoacetate

C13H13ClN2O3 — CID 101083900

IUPACmethyl 2-(1-acetyl-6-chloroindol-3-yl)-2-aminoacetate
SMILESCOC(=O)C(N)c1cn(C(C)=O)c2cc(Cl)ccc12
InChIInChI=1S/C13H13ClN2O3/c1-7(17)16-6-10(12(15)13(18)19-2)9-4-3-8(14)5-11(9)16/h3-6,12H,15H2,1-2H3
InChIKeyODQOPCQGBFPDDK-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.13
Rot. Bonds2

About methyl 2-(1-acetyl-6-chloroindol-3-yl)-2-aminoacetate

methyl 2-(1-acetyl-6-chloroindol-3-yl)-2-aminoacetate (PubChem CID 101083900) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is methyl 2-(1-acetyl-6-chloroindol-3-yl)-2-aminoacetate.

Molecular Properties

Compound Namemethyl 2-(1-acetyl-6-chloroindol-3-yl)-2-aminoacetate
PubChem CID101083900
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Namemethyl 2-(1-acetyl-6-chloroindol-3-yl)-2-aminoacetate
SMILESCOC(=O)C(N)c1cn(C(C)=O)c2cc(Cl)ccc12
InChIInChI=1S/C13H13ClN2O3/c1-7(17)16-6-10(12(15)13(18)19-2)9-4-3-8(14)5-11(9)16/h3-6,12H,15H2,1-2H3
InChIKeyODQOPCQGBFPDDK-UHFFFAOYSA-N
XLogP2.13
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-2-(2-amino-5-chlorophenyl)acetate
CID 130061350
methyl 2-amino-2-(2,5-dichlorophenyl)acetate;hydrochloride
CID 162344729
methyl (2S)-2-amino-2-(5-chloro-2-methoxyphenyl)acetate
CID 171215055
methyl (2R)-2-amino-2-(5-chloro-2-hydroxyphenyl)acetate;hydrochloride
CID 171217153
methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate
CID 130055209
methyl 2-amino-2-(2-bromo-5-chlorophenyl)acetate
CID 66156456
N-(4-acetamidophenyl)-1-acetyl-6-chloroindole-3-carboxamide
CID 113213187
methyl 2-[(1-acetyl-6-chloroindole-3-carbonyl)amino]benzoate
CID 113213188
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993
methyl 3-[(1-acetyl-6-chloroindole-3-carbonyl)amino]benzoate
CID 113213189
1-(5-chloro-3-hydroxyindol-1-yl)ethanone
CID 12825917
methyl 2-amino-2-(5-chloro-1-ethylindol-2-yl)acetate
CID 115072130

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-acetyl-6-chloroindol-3-yl)-2-aminoacetate?
The IUPAC name of methyl 2-(1-acetyl-6-chloroindol-3-yl)-2-aminoacetate (CID 101083900) is methyl 2-(1-acetyl-6-chloroindol-3-yl)-2-aminoacetate.
What is the SMILES notation for methyl 2-(1-acetyl-6-chloroindol-3-yl)-2-aminoacetate?
The canonical SMILES for methyl 2-(1-acetyl-6-chloroindol-3-yl)-2-aminoacetate is COC(=O)C(N)c1cn(C(C)=O)c2cc(Cl)ccc12.
What is the InChIKey of methyl 2-(1-acetyl-6-chloroindol-3-yl)-2-aminoacetate?
The InChIKey is ODQOPCQGBFPDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-7(17)16-6-10(12(15)13(18)19-2)9-4-3-8(14)5-11(9)16/h3-6,12H,15H2,1-2H3.
What are the key properties of methyl 2-(1-acetyl-6-chloroindol-3-yl)-2-aminoacetate?
methyl 2-(1-acetyl-6-chloroindol-3-yl)-2-aminoacetate has a molecular weight of 280.71 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-acetyl-6-chloroindol-3-yl)-2-aminoacetate is sourced from PubChem (CID 101083900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).