methyl (3S)-3-(1-acetylindol-3-yl)-3-aminopropanoate;hydrochloride

C14H17ClN2O3 — CID 171244338

IUPACmethyl (3S)-3-(1-acetylindol-3-yl)-3-aminopropanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1cn(C(C)=O)c2ccccc12.Cl
InChIInChI=1S/C14H16N2O3.ClH/c1-9(17)16-8-11(12(15)7-14(18)19-2)10-5-3-4-6-13(10)16;/h3-6,8,12H,7,15H2,1-2H3;1H/t12-;/m0./s1
InChIKeyKIMXOMGWTLFHSI-YDALLXLXSA-N
MW296.75 g/mol
LogP2.29
Rot. Bonds3

About methyl (3S)-3-(1-acetylindol-3-yl)-3-aminopropanoate;hydrochloride

methyl (3S)-3-(1-acetylindol-3-yl)-3-aminopropanoate;hydrochloride (PubChem CID 171244338) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is methyl (3S)-3-(1-acetylindol-3-yl)-3-aminopropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-(1-acetylindol-3-yl)-3-aminopropanoate;hydrochloride
PubChem CID171244338
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Namemethyl (3S)-3-(1-acetylindol-3-yl)-3-aminopropanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1cn(C(C)=O)c2ccccc12.Cl
InChIInChI=1S/C14H16N2O3.ClH/c1-9(17)16-8-11(12(15)7-14(18)19-2)10-5-3-4-6-13(10)16;/h3-6,8,12H,7,15H2,1-2H3;1H/t12-;/m0./s1
InChIKeyKIMXOMGWTLFHSI-YDALLXLXSA-N
XLogP2.29
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(1R)-1-aminopentyl]indol-1-yl]ethanone;hydrochloride
CID 171214154
1-[3-[(1S)-1-aminopent-4-enyl]indol-1-yl]ethanone;hydrochloride
CID 171233808
ethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride
CID 171226492
methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171242625
methyl 3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 2945069
methyl (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 171245129
methyl (3S)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171243191
methyl (3R)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171249924
methyl (3R)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171249783
methyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243050
methyl 3-amino-3-isoquinolin-4-ylpropanoate
CID 104504325
3-amino-N',N'-dimethyl-3-(1-methylindol-3-yl)propanehydrazide
CID 116850038

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(1-acetylindol-3-yl)-3-aminopropanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-(1-acetylindol-3-yl)-3-aminopropanoate;hydrochloride (CID 171244338) is methyl (3S)-3-(1-acetylindol-3-yl)-3-aminopropanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-(1-acetylindol-3-yl)-3-aminopropanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-(1-acetylindol-3-yl)-3-aminopropanoate;hydrochloride is COC(=O)C[C@H](N)c1cn(C(C)=O)c2ccccc12.Cl.
What is the InChIKey of methyl (3S)-3-(1-acetylindol-3-yl)-3-aminopropanoate;hydrochloride?
The InChIKey is KIMXOMGWTLFHSI-YDALLXLXSA-N. The full InChI is InChI=1S/C14H16N2O3.ClH/c1-9(17)16-8-11(12(15)7-14(18)19-2)10-5-3-4-6-13(10)16;/h3-6,8,12H,7,15H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of methyl (3S)-3-(1-acetylindol-3-yl)-3-aminopropanoate;hydrochloride?
methyl (3S)-3-(1-acetylindol-3-yl)-3-aminopropanoate;hydrochloride has a molecular weight of 296.75 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(1-acetylindol-3-yl)-3-aminopropanoate;hydrochloride is sourced from PubChem (CID 171244338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).