1-phenylmethoxyindole-5,6-diol

C15H13NO3 — CID 69255647

IUPAC1-phenylmethoxyindole-5,6-diol
SMILESOc1cc2ccn(OCc3ccccc3)c2cc1O
InChIInChI=1S/C15H13NO3/c17-14-8-12-6-7-16(13(12)9-15(14)18)19-10-11-4-2-1-3-5-11/h1-9,17-18H,10H2
InChIKeyLAZWNOLYEUNKJK-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.68
Rot. Bonds3

About 1-phenylmethoxyindole-5,6-diol

1-phenylmethoxyindole-5,6-diol (PubChem CID 69255647) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-phenylmethoxyindole-5,6-diol.

Molecular Properties

Compound Name1-phenylmethoxyindole-5,6-diol
PubChem CID69255647
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name1-phenylmethoxyindole-5,6-diol
SMILESOc1cc2ccn(OCc3ccccc3)c2cc1O
InChIInChI=1S/C15H13NO3/c17-14-8-12-6-7-16(13(12)9-15(14)18)19-10-11-4-2-1-3-5-11/h1-9,17-18H,10H2
InChIKeyLAZWNOLYEUNKJK-UHFFFAOYSA-N
XLogP2.68
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxyindole-5,6-diol?
The IUPAC name of 1-phenylmethoxyindole-5,6-diol (CID 69255647) is 1-phenylmethoxyindole-5,6-diol.
What is the SMILES notation for 1-phenylmethoxyindole-5,6-diol?
The canonical SMILES for 1-phenylmethoxyindole-5,6-diol is Oc1cc2ccn(OCc3ccccc3)c2cc1O.
What is the InChIKey of 1-phenylmethoxyindole-5,6-diol?
The InChIKey is LAZWNOLYEUNKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c17-14-8-12-6-7-16(13(12)9-15(14)18)19-10-11-4-2-1-3-5-11/h1-9,17-18H,10H2.
What are the key properties of 1-phenylmethoxyindole-5,6-diol?
1-phenylmethoxyindole-5,6-diol has a molecular weight of 255.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxyindole-5,6-diol is sourced from PubChem (CID 69255647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).