(3E)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one

C17H12N2O2 — CID 69454677

IUPAC(3E)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(O)cc2/C1=C\c1c[nH]c2ccccc12
InChIInChI=1S/C17H12N2O2/c20-11-5-6-16-13(8-11)14(17(21)19-16)7-10-9-18-15-4-2-1-3-12(10)15/h1-9,18,20H,(H,19,21)/b14-7+
InChIKeyYYIGENCXAIRDQB-VGOFMYFVSA-N
MW276.30 g/mol
LogP3.37
Rot. Bonds1

About (3E)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one

(3E)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one (PubChem CID 69454677) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is (3E)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one
PubChem CID69454677
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name(3E)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(O)cc2/C1=C\c1c[nH]c2ccccc12
InChIInChI=1S/C17H12N2O2/c20-11-5-6-16-13(8-11)14(17(21)19-16)7-10-9-18-15-4-2-1-3-12(10)15/h1-9,18,20H,(H,19,21)/b14-7+
InChIKeyYYIGENCXAIRDQB-VGOFMYFVSA-N
XLogP3.37
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one?
The IUPAC name of (3E)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one (CID 69454677) is (3E)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for (3E)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3E)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one is O=C1Nc2ccc(O)cc2/C1=C\c1c[nH]c2ccccc12.
What is the InChIKey of (3E)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one?
The InChIKey is YYIGENCXAIRDQB-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H12N2O2/c20-11-5-6-16-13(8-11)14(17(21)19-16)7-10-9-18-15-4-2-1-3-12(10)15/h1-9,18,20H,(H,19,21)/b14-7+.
What are the key properties of (3E)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one?
(3E)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one has a molecular weight of 276.30 g/mol, XLogP of 3.37, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 69454677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).