2-(2-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol

C16H19NO2 — CID 91046966

IUPAC2-(2-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCc1ccccc1)CCCC2
InChIInChI=1S/C16H19NO2/c18-15-13-8-4-5-9-14(13)16(19)17(15)11-10-12-6-2-1-3-7-12/h1-3,6-7,18-19H,4-5,8-11H2
InChIKeyWGKPQPWKSZGFGP-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.02
Rot. Bonds3

About 2-(2-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol

2-(2-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 91046966) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(2-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(2-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID91046966
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-(2-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCc1ccccc1)CCCC2
InChIInChI=1S/C16H19NO2/c18-15-13-8-4-5-9-14(13)16(19)17(15)11-10-12-6-2-1-3-7-12/h1-3,6-7,18-19H,4-5,8-11H2
InChIKeyWGKPQPWKSZGFGP-UHFFFAOYSA-N
XLogP3.02
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-3-(2-piperidinylidene)-1,3-dihydro-2H-indol-2-one
CID 878566
2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
1-Methyl-3-phenylpyrrole-2,5-diol
CID 53881854
2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 57313596
2-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53783555
2-(5-Amino-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53833303
2-[3,5-Bis(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53872136
2-[4-[4-(4-Fluorophenyl)sulfinylpiperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53957386
2-[4-[4-[(4-Fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54030180
5,6-Dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54264176

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-(2-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 91046966) is 2-(2-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-(2-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-(2-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1CCc1ccccc1)CCCC2.
What is the InChIKey of 2-(2-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is WGKPQPWKSZGFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c18-15-13-8-4-5-9-14(13)16(19)17(15)11-10-12-6-2-1-3-7-12/h1-3,6-7,18-19H,4-5,8-11H2.
What are the key properties of 2-(2-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-(2-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 257.33 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 91046966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).