methyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate;hydrochloride

C12H15ClN2O2 — CID 171241467

IUPACmethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccc2cc[nH]c2c1.Cl
InChIInChI=1S/C12H14N2O2.ClH/c1-16-12(15)7-10(13)9-3-2-8-4-5-14-11(8)6-9;/h2-6,10,14H,7,13H2,1H3;1H/t10-;/m0./s1
InChIKeyHIOMXVYOCLHHOD-PPHPATTJSA-N
MW254.72 g/mol
LogP2.15
Rot. Bonds3

About methyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate;hydrochloride

methyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate;hydrochloride (PubChem CID 171241467) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate;hydrochloride
PubChem CID171241467
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Namemethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccc2cc[nH]c2c1.Cl
InChIInChI=1S/C12H14N2O2.ClH/c1-16-12(15)7-10(13)9-3-2-8-4-5-14-11(8)6-9;/h2-6,10,14H,7,13H2,1H3;1H/t10-;/m0./s1
InChIKeyHIOMXVYOCLHHOD-PPHPATTJSA-N
XLogP2.15
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate
CID 171225204
methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate
CID 171895762
methyl (3R)-3-amino-3-naphthalen-2-ylpropanoate
CID 29059560
(1S)-3-fluoro-1-(1H-indol-6-yl)propan-1-amine;hydrochloride
CID 171225183
methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877
(1S)-1-(1H-indol-6-yl)-4-methylpentan-1-amine;hydrochloride
CID 171225201
methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171243036
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566
(1S)-1-(1H-indol-6-yl)pentan-1-amine
CID 171225173
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 171245659

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate;hydrochloride (CID 171241467) is methyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate;hydrochloride is COC(=O)C[C@H](N)c1ccc2cc[nH]c2c1.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate;hydrochloride?
The InChIKey is HIOMXVYOCLHHOD-PPHPATTJSA-N. The full InChI is InChI=1S/C12H14N2O2.ClH/c1-16-12(15)7-10(13)9-3-2-8-4-5-14-11(8)6-9;/h2-6,10,14H,7,13H2,1H3;1H/t10-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate;hydrochloride?
methyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate;hydrochloride has a molecular weight of 254.72 g/mol, XLogP of 2.15, 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-(1H-indol-6-yl)propanoate;hydrochloride is sourced from PubChem (CID 171241467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).