4-[3-(3,4-dihydroxyphenyl)-1H-indol-5-yl]benzene-1,2-diol

C20H15NO4 — CID 73426325

IUPAC4-[3-(3,4-dihydroxyphenyl)-1H-indol-5-yl]benzene-1,2-diol
SMILESOc1ccc(-c2ccc3[nH]cc(-c4ccc(O)c(O)c4)c3c2)cc1O
InChIInChI=1S/C20H15NO4/c22-17-5-2-12(8-19(17)24)11-1-4-16-14(7-11)15(10-21-16)13-3-6-18(23)20(25)9-13/h1-10,21-25H
InChIKeyYRYWCABITRBANA-UHFFFAOYSA-N
MW333.34 g/mol
LogP4.32
Rot. Bonds2

About 4-[3-(3,4-dihydroxyphenyl)-1H-indol-5-yl]benzene-1,2-diol

4-[3-(3,4-dihydroxyphenyl)-1H-indol-5-yl]benzene-1,2-diol (PubChem CID 73426325) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-[3-(3,4-dihydroxyphenyl)-1H-indol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(3,4-dihydroxyphenyl)-1H-indol-5-yl]benzene-1,2-diol
PubChem CID73426325
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name4-[3-(3,4-dihydroxyphenyl)-1H-indol-5-yl]benzene-1,2-diol
SMILESOc1ccc(-c2ccc3[nH]cc(-c4ccc(O)c(O)c4)c3c2)cc1O
InChIInChI=1S/C20H15NO4/c22-17-5-2-12(8-19(17)24)11-1-4-16-14(7-11)15(10-21-16)13-3-6-18(23)20(25)9-13/h1-10,21-25H
InChIKeyYRYWCABITRBANA-UHFFFAOYSA-N
XLogP4.32
TPSA96.71 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 54.32
H-Bond Donors ≤ 55
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 4-[3-(3,4-dihydroxyphenyl)-1H-indol-5-yl]benzene-1,2-diol?
The IUPAC name of 4-[3-(3,4-dihydroxyphenyl)-1H-indol-5-yl]benzene-1,2-diol (CID 73426325) is 4-[3-(3,4-dihydroxyphenyl)-1H-indol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(3,4-dihydroxyphenyl)-1H-indol-5-yl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(3,4-dihydroxyphenyl)-1H-indol-5-yl]benzene-1,2-diol is Oc1ccc(-c2ccc3[nH]cc(-c4ccc(O)c(O)c4)c3c2)cc1O.
What is the InChIKey of 4-[3-(3,4-dihydroxyphenyl)-1H-indol-5-yl]benzene-1,2-diol?
The InChIKey is YRYWCABITRBANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4/c22-17-5-2-12(8-19(17)24)11-1-4-16-14(7-11)15(10-21-16)13-3-6-18(23)20(25)9-13/h1-10,21-25H.
What are the key properties of 4-[3-(3,4-dihydroxyphenyl)-1H-indol-5-yl]benzene-1,2-diol?
4-[3-(3,4-dihydroxyphenyl)-1H-indol-5-yl]benzene-1,2-diol has a molecular weight of 333.34 g/mol, XLogP of 4.32, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dihydroxyphenyl)-1H-indol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 73426325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).