3,6-dihydroxy-2,5-bis(1H-indol-3-yl)cyclohexa-1,4-diene-1,4-diolate

C22H16N2O4-2 — CID 90659054

IUPAC3,6-dihydroxy-2,5-bis(1H-indol-3-yl)cyclohexa-1,4-diene-1,4-diolate
SMILES[O-]C1=C(c2c[nH]c3ccccc23)C(O)C([O-])=C(c2c[nH]c3ccccc23)C1O
InChIInChI=1S/C22H18N2O4/c25-19-17(13-9-23-15-7-3-1-5-11(13)15)20(26)22(28)18(21(19)27)14-10-24-16-8-4-2-6-12(14)16/h1-10,19,22-28H/p-2
InChIKeyMSBVTJUYXQZLBV-UHFFFAOYSA-L
MW372.38 g/mol
LogP1.23
Rot. Bonds2

About 3,6-dihydroxy-2,5-bis(1H-indol-3-yl)cyclohexa-1,4-diene-1,4-diolate

3,6-dihydroxy-2,5-bis(1H-indol-3-yl)cyclohexa-1,4-diene-1,4-diolate (PubChem CID 90659054) has the molecular formula C22H16N2O4-2 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3,6-dihydroxy-2,5-bis(1H-indol-3-yl)cyclohexa-1,4-diene-1,4-diolate.

Molecular Properties

Compound Name3,6-dihydroxy-2,5-bis(1H-indol-3-yl)cyclohexa-1,4-diene-1,4-diolate
PubChem CID90659054
Molecular FormulaC22H16N2O4-2
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name3,6-dihydroxy-2,5-bis(1H-indol-3-yl)cyclohexa-1,4-diene-1,4-diolate
SMILES[O-]C1=C(c2c[nH]c3ccccc23)C(O)C([O-])=C(c2c[nH]c3ccccc23)C1O
InChIInChI=1S/C22H18N2O4/c25-19-17(13-9-23-15-7-3-1-5-11(13)15)20(26)22(28)18(21(19)27)14-10-24-16-8-4-2-6-12(14)16/h1-10,19,22-28H/p-2
InChIKeyMSBVTJUYXQZLBV-UHFFFAOYSA-L
XLogP1.23
TPSA118.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Indole-3-Carbinol
CID 3712
Tryptophol
CID 10685
Roxindole
CID 219050
Indole-3-Glycerol Phosphate
CID 444150
DC_05
CID 16451230
[6-(benzylamino)-9H-pyrido[3,4-b]indol-3-yl]methanol
CID 5387929
2-[2-(1H-indol-3-yl)ethylamino]-1-phenylethanol
CID 4035295
3,3-Di(1H-indol-3-yl)propane-1,2-diol
CID 22019312
1-(1H-indol-3-yl)ethane-1,2-diol
CID 25202910
1-C-(Indol-3-yl)glycerol 3-phosphate
CID 799
1-C-(indol-3-yl)glycerol 3-phosphate(2-)
CID 25246146
Tanakamine
CID 101417302

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxy-2,5-bis(1H-indol-3-yl)cyclohexa-1,4-diene-1,4-diolate?
The IUPAC name of 3,6-dihydroxy-2,5-bis(1H-indol-3-yl)cyclohexa-1,4-diene-1,4-diolate (CID 90659054) is 3,6-dihydroxy-2,5-bis(1H-indol-3-yl)cyclohexa-1,4-diene-1,4-diolate.
What is the SMILES notation for 3,6-dihydroxy-2,5-bis(1H-indol-3-yl)cyclohexa-1,4-diene-1,4-diolate?
The canonical SMILES for 3,6-dihydroxy-2,5-bis(1H-indol-3-yl)cyclohexa-1,4-diene-1,4-diolate is [O-]C1=C(c2c[nH]c3ccccc23)C(O)C([O-])=C(c2c[nH]c3ccccc23)C1O.
What is the InChIKey of 3,6-dihydroxy-2,5-bis(1H-indol-3-yl)cyclohexa-1,4-diene-1,4-diolate?
The InChIKey is MSBVTJUYXQZLBV-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H18N2O4/c25-19-17(13-9-23-15-7-3-1-5-11(13)15)20(26)22(28)18(21(19)27)14-10-24-16-8-4-2-6-12(14)16/h1-10,19,22-28H/p-2.
What are the key properties of 3,6-dihydroxy-2,5-bis(1H-indol-3-yl)cyclohexa-1,4-diene-1,4-diolate?
3,6-dihydroxy-2,5-bis(1H-indol-3-yl)cyclohexa-1,4-diene-1,4-diolate has a molecular weight of 372.38 g/mol, XLogP of 1.23, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-2,5-bis(1H-indol-3-yl)cyclohexa-1,4-diene-1,4-diolate is sourced from PubChem (CID 90659054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).