methyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate

C14H17BrN2O2 — CID 171248440

IUPACmethyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C14H17BrN2O2/c1-14(2,13(18)19-3)12(16)10-7-17-11-5-4-8(15)6-9(10)11/h4-7,12,17H,16H2,1-3H3/t12-/m0/s1
InChIKeyVFIBDWLYMZHWCC-LBPRGKRZSA-N
MW325.21 g/mol
LogP3.13
Rot. Bonds3

About methyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate

methyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate (PubChem CID 171248440) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate
PubChem CID171248440
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Namemethyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C14H17BrN2O2/c1-14(2,13(18)19-3)12(16)10-7-17-11-5-4-8(15)6-9(10)11/h4-7,12,17H,16H2,1-3H3/t12-/m0/s1
InChIKeyVFIBDWLYMZHWCC-LBPRGKRZSA-N
XLogP3.13
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171239452
methyl (3S)-3-amino-3-(5-bromo-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171245747
methyl (3R)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171246499
methyl (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171239785
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239335
methyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate
CID 90842063
(1R)-1-(5-bromo-1H-indol-3-yl)ethanamine
CID 79018503
(1S)-1-(5-bromo-1H-indol-3-yl)ethanamine;hydrochloride
CID 171225851
[2-amino-2-(5-bromo-1H-indol-3-yl)ethyl]carbamic acid
CID 71223546
2-(5-bromo-1H-indol-3-yl)-2-hydroxyacetic acid
CID 115073394
(1R)-1-(5-bromo-1H-indol-3-yl)propan-1-amine
CID 79015819
methyl (3R)-3-amino-3-(2-bromo-5-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247560

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate (CID 171248440) is methyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@@H](N)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of methyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate?
The InChIKey is VFIBDWLYMZHWCC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-14(2,13(18)19-3)12(16)10-7-17-11-5-4-8(15)6-9(10)11/h4-7,12,17H,16H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate?
methyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate has a molecular weight of 325.21 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 171248440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).