methyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate

C13H15BrN2O2 — CID 90842063

IUPACmethyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(N)Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C13H15BrN2O2/c1-13(15,12(17)18-2)6-8-7-16-11-4-3-9(14)5-10(8)11/h3-5,7,16H,6,15H2,1-2H3
InChIKeyICLOCDNLGKGCDF-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.36
Rot. Bonds3

About methyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate

methyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate (PubChem CID 90842063) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is methyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate
PubChem CID90842063
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Namemethyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(N)Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C13H15BrN2O2/c1-13(15,12(17)18-2)6-8-7-16-11-4-3-9(14)5-10(8)11/h3-5,7,16H,6,15H2,1-2H3
InChIKeyICLOCDNLGKGCDF-UHFFFAOYSA-N
XLogP2.36
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate
CID 57296369
methyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate
CID 171248440
methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate
CID 58843105
methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate;hydrochloride
CID 56972079
3-(2-amino-2-methylpropyl)-1H-indole-5-carboxamide
CID 20806603
1-(6-bromo-1H-indol-3-yl)-2-methylpropan-2-ol
CID 84712066
3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane
CID 171065115
N-[(5-bromo-1H-indol-3-yl)methyl]hydroxylamine
CID 82622001
5-bromo-1H-indole-3-carbohydrazide
CID 156904296
isocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate
CID 172715255
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate?
The IUPAC name of methyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate (CID 90842063) is methyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate?
The canonical SMILES for methyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate is COC(=O)C(C)(N)Cc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of methyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate?
The InChIKey is ICLOCDNLGKGCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-13(15,12(17)18-2)6-8-7-16-11-4-3-9(14)5-10(8)11/h3-5,7,16H,6,15H2,1-2H3.
What are the key properties of methyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate?
methyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate has a molecular weight of 311.18 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate is sourced from PubChem (CID 90842063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).