methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride

C12H15ClN2O2 — CID 171206867

IUPACmethyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1c(C)[nH]c2ccccc12.Cl
InChIInChI=1S/C12H14N2O2.ClH/c1-7-10(11(13)12(15)16-2)8-5-3-4-6-9(8)14-7;/h3-6,11,14H,13H2,1-2H3;1H/t11-;/m0./s1
InChIKeyFGFQXSFFMBGXFA-MERQFXBCSA-N
MW254.72 g/mol
LogP2.07
Rot. Bonds2

About methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride

methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride (PubChem CID 171206867) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride
PubChem CID171206867
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Namemethyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1c(C)[nH]c2ccccc12.Cl
InChIInChI=1S/C12H14N2O2.ClH/c1-7-10(11(13)12(15)16-2)8-5-3-4-6-9(8)14-7;/h3-6,11,14H,13H2,1-2H3;1H/t11-;/m0./s1
InChIKeyFGFQXSFFMBGXFA-MERQFXBCSA-N
XLogP2.07
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
CID 10967266
2-amino-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116850760
2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 70231951
1-amino-1-(2-methyl-1H-indol-3-yl)propan-2-ol
CID 116859564
(1S)-3-fluoro-1-(2-methyl-1H-indol-3-yl)propan-1-amine;hydrochloride
CID 171226427
2-(dimethylamino)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116914751
(1S)-2,2-dimethyl-1-(2-methyl-1H-indol-3-yl)propan-1-amine
CID 131384165
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
(1S)-1-(2-methyl-1H-indol-3-yl)ethane-1,2-diamine
CID 131198811
methyl (2R)-2-(2-phenyl-1H-indol-3-yl)propanoate
CID 146165176
4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid
CID 116938506
(1R)-2,2,2-trifluoro-1-(2-methyl-1H-indol-3-yl)ethanamine
CID 95447779

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride (CID 171206867) is methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride is COC(=O)[C@@H](N)c1c(C)[nH]c2ccccc12.Cl.
What is the InChIKey of methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride?
The InChIKey is FGFQXSFFMBGXFA-MERQFXBCSA-N. The full InChI is InChI=1S/C12H14N2O2.ClH/c1-7-10(11(13)12(15)16-2)8-5-3-4-6-9(8)14-7;/h3-6,11,14H,13H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride?
methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride has a molecular weight of 254.72 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride is sourced from PubChem (CID 171206867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).