4-[bis(1H-indol-3-yl)methyl]benzene-1,2-diol

C23H18N2O2 — CID 2923760

IUPAC4-[bis(1H-indol-3-yl)methyl]benzene-1,2-diol
SMILESOc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1O
InChIInChI=1S/C23H18N2O2/c26-21-10-9-14(11-22(21)27)23(17-12-24-19-7-3-1-5-15(17)19)18-13-25-20-8-4-2-6-16(18)20/h1-13,23-27H
InChIKeySVEJYYUKKJRQCO-UHFFFAOYSA-N
MW354.41 g/mol
LogP5.24
Rot. Bonds3

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

4-[bis(1H-indol-3-yl)methyl]benzene-1,2-diol (PubChem CID 2923760) has the molecular formula C23H18N2O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[bis(1H-indol-3-yl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[bis(1H-indol-3-yl)methyl]benzene-1,2-diol
PubChem CID2923760
Molecular FormulaC23H18N2O2
Molecular Weight354.41 g/mol
Exact Mass354.14
IUPAC Name4-[bis(1H-indol-3-yl)methyl]benzene-1,2-diol
SMILESOc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1O
InChIInChI=1S/C23H18N2O2/c26-21-10-9-14(11-22(21)27)23(17-12-24-19-7-3-1-5-15(17)19)18-13-25-20-8-4-2-6-16(18)20/h1-13,23-27H
InChIKeySVEJYYUKKJRQCO-UHFFFAOYSA-N
XLogP5.24
TPSA72.04 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.41
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Npc327132
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Frequently Asked Questions

What is the IUPAC name of 4-[bis(1H-indol-3-yl)methyl]benzene-1,2-diol?
The IUPAC name of 4-[bis(1H-indol-3-yl)methyl]benzene-1,2-diol (CID 2923760) is 4-[bis(1H-indol-3-yl)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[bis(1H-indol-3-yl)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[bis(1H-indol-3-yl)methyl]benzene-1,2-diol is Oc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1O.
What is the InChIKey of 4-[bis(1H-indol-3-yl)methyl]benzene-1,2-diol?
The InChIKey is SVEJYYUKKJRQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2/c26-21-10-9-14(11-22(21)27)23(17-12-24-19-7-3-1-5-15(17)19)18-13-25-20-8-4-2-6-16(18)20/h1-13,23-27H.
What are the key properties of 4-[bis(1H-indol-3-yl)methyl]benzene-1,2-diol?
4-[bis(1H-indol-3-yl)methyl]benzene-1,2-diol has a molecular weight of 354.41 g/mol, XLogP of 5.24, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(1H-indol-3-yl)methyl]benzene-1,2-diol is sourced from PubChem (CID 2923760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).