methyl 3-(4-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoate;hydrochloride

C13H18ClNO3 — CID 71452095

IUPACmethyl 3-(4-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoate;hydrochloride
SMILESCOC(=O)CCC1CN(C)c2cccc(O)c21.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-14-8-9(6-7-12(16)17-2)13-10(14)4-3-5-11(13)15;/h3-5,9,15H,6-8H2,1-2H3;1H
InChIKeyULAIJLMIJQAACT-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.30
Rot. Bonds3

About methyl 3-(4-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoate;hydrochloride

methyl 3-(4-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoate;hydrochloride (PubChem CID 71452095) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is methyl 3-(4-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(4-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoate;hydrochloride
PubChem CID71452095
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namemethyl 3-(4-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoate;hydrochloride
SMILESCOC(=O)CCC1CN(C)c2cccc(O)c21.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-14-8-9(6-7-12(16)17-2)13-10(14)4-3-5-11(13)15;/h3-5,9,15H,6-8H2,1-2H3;1H
InChIKeyULAIJLMIJQAACT-UHFFFAOYSA-N
XLogP2.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoate;hydrochloride
CID 71453927
methyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride
CID 71461080
3-(6-Hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoic acid;hydrochloride
CID 71457440
3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoic acid;hydrochloride
CID 71459006
3-(4-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoic acid;hydrochloride
CID 71450004
Methyl 3-[4-[ethyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride
CID 71451820
methyl 3-(6-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoate;hydrochloride
CID 71455660
3-(6-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoic acid;hydrochloride
CID 71455661
3-[4-[Ethyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride
CID 71459008
Methyl 3-[4-[butyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride
CID 71460804
Tert-butyl 4-hydroxyindoline-1-carboxylate
CID 53415318
1-((tert-butoxy)carbonyl)-4-hydroxy-2,3-dihydro-1H-indole-2-carboxylic acid
CID 126841368

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoate;hydrochloride?
The IUPAC name of methyl 3-(4-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoate;hydrochloride (CID 71452095) is methyl 3-(4-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-(4-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoate;hydrochloride?
The canonical SMILES for methyl 3-(4-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoate;hydrochloride is COC(=O)CCC1CN(C)c2cccc(O)c21.Cl.
What is the InChIKey of methyl 3-(4-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoate;hydrochloride?
The InChIKey is ULAIJLMIJQAACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.ClH/c1-14-8-9(6-7-12(16)17-2)13-10(14)4-3-5-11(13)15;/h3-5,9,15H,6-8H2,1-2H3;1H.
What are the key properties of methyl 3-(4-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoate;hydrochloride?
methyl 3-(4-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoate;hydrochloride has a molecular weight of 271.74 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoate;hydrochloride is sourced from PubChem (CID 71452095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).