methyl 3-(4-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoate;hydrochloride

C12H16ClNO3 — CID 71453927

IUPACmethyl 3-(4-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoate;hydrochloride
SMILESCOC(=O)CCC1CNc2cccc(O)c21.Cl
InChIInChI=1S/C12H15NO3.ClH/c1-16-11(15)6-5-8-7-13-9-3-2-4-10(14)12(8)9;/h2-4,8,13-14H,5-7H2,1H3;1H
InChIKeyYDYUOXYSJMICRW-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.28
Rot. Bonds3

About methyl 3-(4-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoate;hydrochloride

methyl 3-(4-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoate;hydrochloride (PubChem CID 71453927) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is methyl 3-(4-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(4-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoate;hydrochloride
PubChem CID71453927
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Namemethyl 3-(4-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoate;hydrochloride
SMILESCOC(=O)CCC1CNc2cccc(O)c21.Cl
InChIInChI=1S/C12H15NO3.ClH/c1-16-11(15)6-5-8-7-13-9-3-2-4-10(14)12(8)9;/h2-4,8,13-14H,5-7H2,1H3;1H
InChIKeyYDYUOXYSJMICRW-UHFFFAOYSA-N
XLogP2.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoate;hydrochloride?
The IUPAC name of methyl 3-(4-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoate;hydrochloride (CID 71453927) is methyl 3-(4-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-(4-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoate;hydrochloride?
The canonical SMILES for methyl 3-(4-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoate;hydrochloride is COC(=O)CCC1CNc2cccc(O)c21.Cl.
What is the InChIKey of methyl 3-(4-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoate;hydrochloride?
The InChIKey is YDYUOXYSJMICRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.ClH/c1-16-11(15)6-5-8-7-13-9-3-2-4-10(14)12(8)9;/h2-4,8,13-14H,5-7H2,1H3;1H.
What are the key properties of methyl 3-(4-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoate;hydrochloride?
methyl 3-(4-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoate;hydrochloride has a molecular weight of 257.72 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoate;hydrochloride is sourced from PubChem (CID 71453927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).