4-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol

C16H12N2O4 — CID 46173233

IUPAC4-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol
SMILESOc1cc2cc(-c3c(O)c(O)cc4[nH]ccc34)[nH]c2cc1O
InChIInChI=1S/C16H12N2O4/c19-12-4-7-3-11(18-9(7)5-13(12)20)15-8-1-2-17-10(8)6-14(21)16(15)22/h1-6,17-22H
InChIKeyKXVRIZRVTJPCMG-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.14
Rot. Bonds1

About 4-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol

4-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol (PubChem CID 46173233) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol.

Molecular Properties

Compound Name4-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol
PubChem CID46173233
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name4-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol
SMILESOc1cc2cc(-c3c(O)c(O)cc4[nH]ccc34)[nH]c2cc1O
InChIInChI=1S/C16H12N2O4/c19-12-4-7-3-11(18-9(7)5-13(12)20)15-8-1-2-17-10(8)6-14(21)16(15)22/h1-6,17-22H
InChIKeyKXVRIZRVTJPCMG-UHFFFAOYSA-N
XLogP3.14
TPSA112.50 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.28
LogP ≤ 53.14
H-Bond Donors ≤ 56
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-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol?
The IUPAC name of 4-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol (CID 46173233) is 4-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol.
What is the SMILES notation for 4-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol?
The canonical SMILES for 4-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol is Oc1cc2cc(-c3c(O)c(O)cc4[nH]ccc34)[nH]c2cc1O.
What is the InChIKey of 4-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol?
The InChIKey is KXVRIZRVTJPCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-12-4-7-3-11(18-9(7)5-13(12)20)15-8-1-2-17-10(8)6-14(21)16(15)22/h1-6,17-22H.
What are the key properties of 4-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol?
4-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol has a molecular weight of 296.28 g/mol, XLogP of 3.14, 1 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol is sourced from PubChem (CID 46173233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).