(5-hydroxy-1H-indol-6-yl) 5,6-dihydroxy-1H-indole-2-carboxylate

C17H12N2O5 — CID 56608634

IUPAC(5-hydroxy-1H-indol-6-yl) 5,6-dihydroxy-1H-indole-2-carboxylate
SMILESO=C(Oc1cc2[nH]ccc2cc1O)c1cc2cc(O)c(O)cc2[nH]1
InChIInChI=1S/C17H12N2O5/c20-13-5-9-3-12(19-11(9)6-14(13)21)17(23)24-16-7-10-8(1-2-18-10)4-15(16)22/h1-7,18-22H
InChIKeyNSHKNTSMGGJOCA-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.99
Rot. Bonds2

About (5-hydroxy-1H-indol-6-yl) 5,6-dihydroxy-1H-indole-2-carboxylate

(5-hydroxy-1H-indol-6-yl) 5,6-dihydroxy-1H-indole-2-carboxylate (PubChem CID 56608634) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is (5-hydroxy-1H-indol-6-yl) 5,6-dihydroxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name(5-hydroxy-1H-indol-6-yl) 5,6-dihydroxy-1H-indole-2-carboxylate
PubChem CID56608634
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name(5-hydroxy-1H-indol-6-yl) 5,6-dihydroxy-1H-indole-2-carboxylate
SMILESO=C(Oc1cc2[nH]ccc2cc1O)c1cc2cc(O)c(O)cc2[nH]1
InChIInChI=1S/C17H12N2O5/c20-13-5-9-3-12(19-11(9)6-14(13)21)17(23)24-16-7-10-8(1-2-18-10)4-15(16)22/h1-7,18-22H
InChIKeyNSHKNTSMGGJOCA-UHFFFAOYSA-N
XLogP2.99
TPSA118.57 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-1H-indol-6-yl) 5,6-dihydroxy-1H-indole-2-carboxylate?
The IUPAC name of (5-hydroxy-1H-indol-6-yl) 5,6-dihydroxy-1H-indole-2-carboxylate (CID 56608634) is (5-hydroxy-1H-indol-6-yl) 5,6-dihydroxy-1H-indole-2-carboxylate.
What is the SMILES notation for (5-hydroxy-1H-indol-6-yl) 5,6-dihydroxy-1H-indole-2-carboxylate?
The canonical SMILES for (5-hydroxy-1H-indol-6-yl) 5,6-dihydroxy-1H-indole-2-carboxylate is O=C(Oc1cc2[nH]ccc2cc1O)c1cc2cc(O)c(O)cc2[nH]1.
What is the InChIKey of (5-hydroxy-1H-indol-6-yl) 5,6-dihydroxy-1H-indole-2-carboxylate?
The InChIKey is NSHKNTSMGGJOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c20-13-5-9-3-12(19-11(9)6-14(13)21)17(23)24-16-7-10-8(1-2-18-10)4-15(16)22/h1-7,18-22H.
What are the key properties of (5-hydroxy-1H-indol-6-yl) 5,6-dihydroxy-1H-indole-2-carboxylate?
(5-hydroxy-1H-indol-6-yl) 5,6-dihydroxy-1H-indole-2-carboxylate has a molecular weight of 324.29 g/mol, XLogP of 2.99, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-1H-indol-6-yl) 5,6-dihydroxy-1H-indole-2-carboxylate is sourced from PubChem (CID 56608634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).