(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one

C28H20ClNO4 — CID 51033994

About (3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one

(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one (PubChem CID 51033994) has the molecular formula C28H20ClNO4 and a molecular weight of 469.92 g/mol. Its IUPAC name is (3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one.

Molecular Properties

• Compound Name: (3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one
• PubChem CID: 51033994
• Molecular Formula: C28H20ClNO4
• Molecular Weight: 469.92 g/mol
• Exact Mass: 469.11
• IUPAC Name: (3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one
• SMILES: O=C1/C(=C(\c2ccccc2)c2ccc(Cl)cc2)c2ccccc2N1Cc1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C28H20ClNO4/c29-20-12-10-19(11-13-20)25(18-6-2-1-3-7-18)26-21-8-4-5-9-22(21)30(28(26)34)16-17-14-23(31)27(33)24(32)15-17/h1-15,31-33H,16H2/b26-25+
• InChIKey: JWNVOJMJLBFMIO-OCEACIFDSA-N
• XLogP: 5.96
• TPSA: 81.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.92
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one?

The IUPAC name of (3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one (CID 51033994) is (3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one.

What is the SMILES notation for (3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one?

The canonical SMILES for (3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one is O=C1/C(=C(\c2ccccc2)c2ccc(Cl)cc2)c2ccccc2N1Cc1cc(O)c(O)c(O)c1.

What is the InChIKey of (3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one?

The InChIKey is JWNVOJMJLBFMIO-OCEACIFDSA-N. The full InChI is InChI=1S/C28H20ClNO4/c29-20-12-10-19(11-13-20)25(18-6-2-1-3-7-18)26-21-8-4-5-9-22(21)30(28(26)34)16-17-14-23(31)27(33)24(32)15-17/h1-15,31-33H,16H2/b26-25+.

What are the key properties of (3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one?

(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one has a molecular weight of 469.92 g/mol, XLogP of 5.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one is sourced from PubChem (CID 51033994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).