methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride

C13H17ClN2O3 — CID 69317062

IUPACmethyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride
SMILESCNC(Cc1c[nH]c2ccc(O)cc12)C(=O)OC.Cl
InChIInChI=1S/C13H16N2O3.ClH/c1-14-12(13(17)18-2)5-8-7-15-11-4-3-9(16)6-10(8)11;/h3-4,6-7,12,14-16H,5H2,1-2H3;1H
InChIKeyZMJSZISEANFHIN-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.60
Rot. Bonds4

About methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride

methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride (PubChem CID 69317062) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride
PubChem CID69317062
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Namemethyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride
SMILESCNC(Cc1c[nH]c2ccc(O)cc12)C(=O)OC.Cl
InChIInChI=1S/C13H16N2O3.ClH/c1-14-12(13(17)18-2)5-8-7-15-11-4-3-9(16)6-10(8)11;/h3-4,6-7,12,14-16H,5H2,1-2H3;1H
InChIKeyZMJSZISEANFHIN-UHFFFAOYSA-N
XLogP1.60
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(5-hydroxy-1H-indol-3-yl)-2-methylpropanoate
CID 66819072
ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
CID 145087532
ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
CID 145087627
methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 14288547
methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11099560
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
2-hydrazinyl-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 11218575
3-(5-hydroxy-1H-indol-3-yl)-N,2-dimethylpropanamide
CID 166672970
(3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
CID 176706878
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2R)-2-(methoxycarbonylamino)-3-(5-methoxy-1H-indol-3-yl)propanoate
CID 59079811
2-amino-N-ethyl-3-(5-hydroxy-1H-indol-3-yl)propanamide
CID 19862462

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride?
The IUPAC name of methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride (CID 69317062) is methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride?
The canonical SMILES for methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride is CNC(Cc1c[nH]c2ccc(O)cc12)C(=O)OC.Cl.
What is the InChIKey of methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride?
The InChIKey is ZMJSZISEANFHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3.ClH/c1-14-12(13(17)18-2)5-8-7-15-11-4-3-9(16)6-10(8)11;/h3-4,6-7,12,14-16H,5H2,1-2H3;1H.
What are the key properties of methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride?
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride has a molecular weight of 284.74 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride is sourced from PubChem (CID 69317062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).