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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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).