1-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxyindol-1-yl]ethanone

C18H18N2O4 — CID 54236354

IUPAC1-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxyindol-1-yl]ethanone
SMILESCC(=O)n1c(O)cc2ccc(-n3c(O)c4c(c3O)CCCC4)cc21
InChIInChI=1S/C18H18N2O4/c1-10(21)19-15-9-12(7-6-11(15)8-16(19)22)20-17(23)13-4-2-3-5-14(13)18(20)24/h6-9,22-24H,2-5H2,1H3
InChIKeyQMVSGDRFYDEQBL-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.09
Rot. Bonds1

About 1-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxyindol-1-yl]ethanone

1-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxyindol-1-yl]ethanone (PubChem CID 54236354) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 1-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxyindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxyindol-1-yl]ethanone
PubChem CID54236354
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name1-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxyindol-1-yl]ethanone
SMILESCC(=O)n1c(O)cc2ccc(-n3c(O)c4c(c3O)CCCC4)cc21
InChIInChI=1S/C18H18N2O4/c1-10(21)19-15-9-12(7-6-11(15)8-16(19)22)20-17(23)13-4-2-3-5-14(13)18(20)24/h6-9,22-24H,2-5H2,1H3
InChIKeyQMVSGDRFYDEQBL-UHFFFAOYSA-N
XLogP3.09
TPSA87.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxyindol-1-yl]ethanone?
The IUPAC name of 1-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxyindol-1-yl]ethanone (CID 54236354) is 1-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxyindol-1-yl]ethanone.
What is the SMILES notation for 1-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxyindol-1-yl]ethanone?
The canonical SMILES for 1-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxyindol-1-yl]ethanone is CC(=O)n1c(O)cc2ccc(-n3c(O)c4c(c3O)CCCC4)cc21.
What is the InChIKey of 1-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxyindol-1-yl]ethanone?
The InChIKey is QMVSGDRFYDEQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-10(21)19-15-9-12(7-6-11(15)8-16(19)22)20-17(23)13-4-2-3-5-14(13)18(20)24/h6-9,22-24H,2-5H2,1H3.
What are the key properties of 1-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxyindol-1-yl]ethanone?
1-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxyindol-1-yl]ethanone has a molecular weight of 326.35 g/mol, XLogP of 3.09, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxyindol-1-yl]ethanone is sourced from PubChem (CID 54236354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).