6,7-dihydroxy-2-(1H-indol-5-ylmethyl)-3H-isoindol-1-one

C17H14N2O3 — CID 71589907

IUPAC6,7-dihydroxy-2-(1H-indol-5-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2c(ccc(O)c2O)CN1Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C17H14N2O3/c20-14-4-2-12-9-19(17(22)15(12)16(14)21)8-10-1-3-13-11(7-10)5-6-18-13/h1-7,18,20-21H,8-9H2
InChIKeyHPSNYCDRBLXRJH-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.74
Rot. Bonds2

About 6,7-dihydroxy-2-(1H-indol-5-ylmethyl)-3H-isoindol-1-one

6,7-dihydroxy-2-(1H-indol-5-ylmethyl)-3H-isoindol-1-one (PubChem CID 71589907) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 6,7-dihydroxy-2-(1H-indol-5-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6,7-dihydroxy-2-(1H-indol-5-ylmethyl)-3H-isoindol-1-one
PubChem CID71589907
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name6,7-dihydroxy-2-(1H-indol-5-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2c(ccc(O)c2O)CN1Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C17H14N2O3/c20-14-4-2-12-9-19(17(22)15(12)16(14)21)8-10-1-3-13-11(7-10)5-6-18-13/h1-7,18,20-21H,8-9H2
InChIKeyHPSNYCDRBLXRJH-UHFFFAOYSA-N
XLogP2.74
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 6,7-dihydroxy-2-(1H-indol-5-ylmethyl)-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-2-(1H-indol-5-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of 6,7-dihydroxy-2-(1H-indol-5-ylmethyl)-3H-isoindol-1-one (CID 71589907) is 6,7-dihydroxy-2-(1H-indol-5-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6,7-dihydroxy-2-(1H-indol-5-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 6,7-dihydroxy-2-(1H-indol-5-ylmethyl)-3H-isoindol-1-one is O=C1c2c(ccc(O)c2O)CN1Cc1ccc2[nH]ccc2c1.
What is the InChIKey of 6,7-dihydroxy-2-(1H-indol-5-ylmethyl)-3H-isoindol-1-one?
The InChIKey is HPSNYCDRBLXRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c20-14-4-2-12-9-19(17(22)15(12)16(14)21)8-10-1-3-13-11(7-10)5-6-18-13/h1-7,18,20-21H,8-9H2.
What are the key properties of 6,7-dihydroxy-2-(1H-indol-5-ylmethyl)-3H-isoindol-1-one?
6,7-dihydroxy-2-(1H-indol-5-ylmethyl)-3H-isoindol-1-one has a molecular weight of 294.31 g/mol, XLogP of 2.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-2-(1H-indol-5-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 71589907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).