3-(6-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoic acid;hydrochloride

C12H16ClNO3 — CID 71457440

IUPAC3-(6-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoic acid;hydrochloride
SMILESCN1CC(CCC(=O)O)c2ccc(O)cc21.Cl
InChIInChI=1S/C12H15NO3.ClH/c1-13-7-8(2-5-12(15)16)10-4-3-9(14)6-11(10)13;/h3-4,6,8,14H,2,5,7H2,1H3,(H,15,16);1H
InChIKeyMDNWTWQVTIHUQI-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.21
Rot. Bonds3

About 3-(6-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoic acid;hydrochloride

3-(6-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoic acid;hydrochloride (PubChem CID 71457440) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-(6-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(6-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoic acid;hydrochloride
PubChem CID71457440
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name3-(6-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoic acid;hydrochloride
SMILESCN1CC(CCC(=O)O)c2ccc(O)cc21.Cl
InChIInChI=1S/C12H15NO3.ClH/c1-13-7-8(2-5-12(15)16)10-4-3-9(14)6-11(10)13;/h3-4,6,8,14H,2,5,7H2,1H3,(H,15,16);1H
InChIKeyMDNWTWQVTIHUQI-UHFFFAOYSA-N
XLogP2.21
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1''-cyclooctylmethyl-6-hydroxy-1-methylspiro[2,3-dihydro-1H-indole-3,4''-(hexahydropyridine)]-2-one
CID 44404689
Methyl 3-(4-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoate;hydrochloride
CID 71452095
methyl 3-(4-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoate;hydrochloride
CID 71453927
1-[(t-Butyloxy)carbonyl]-3-(chloromethyl)-6-hydroxy-indoline
CID 385366
3-(4-hydroxy-2,3-dihydro-1H-indol-3-yl)propanoic acid;hydrochloride
CID 71450004
Methyl 3-[6-[butyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride
CID 71453641
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-[6-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoic acid;hydrochloride
CID 71457140
3-[4-[Ethyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride
CID 71459008
6-hydroxy-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-one
CID 21931777
1-[(tert-butoxy)carbonyl]-6-hydroxy-2,3-dihydro-1H-indole-2-carboxylic acid
CID 126836148

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoic acid;hydrochloride?
The IUPAC name of 3-(6-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoic acid;hydrochloride (CID 71457440) is 3-(6-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 3-(6-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoic acid;hydrochloride?
The canonical SMILES for 3-(6-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoic acid;hydrochloride is CN1CC(CCC(=O)O)c2ccc(O)cc21.Cl.
What is the InChIKey of 3-(6-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoic acid;hydrochloride?
The InChIKey is MDNWTWQVTIHUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.ClH/c1-13-7-8(2-5-12(15)16)10-4-3-9(14)6-11(10)13;/h3-4,6,8,14H,2,5,7H2,1H3,(H,15,16);1H.
What are the key properties of 3-(6-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoic acid;hydrochloride?
3-(6-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoic acid;hydrochloride has a molecular weight of 257.72 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-1-methyl-2,3-dihydroindol-3-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 71457440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).