1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylindol-6-yl)hepta-1,6-diene-3,5-dione

C28H24N2O4 — CID 123650911

About 1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylindol-6-yl)hepta-1,6-diene-3,5-dione

1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylindol-6-yl)hepta-1,6-diene-3,5-dione (PubChem CID 123650911) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylindol-6-yl)hepta-1,6-diene-3,5-dione.

Molecular Properties

• Compound Name: 1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylindol-6-yl)hepta-1,6-diene-3,5-dione
• PubChem CID: 123650911
• Molecular Formula: C28H24N2O4
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.17
• IUPAC Name: 1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylindol-6-yl)hepta-1,6-diene-3,5-dione
• SMILES: Cn1ccc2ccc(C=CC(=O)CC(=O)C=Cc3ccc(OCc4ccccn4)cc3O)cc21
• InChI: InChI=1S/C28H24N2O4/c1-30-15-13-21-7-5-20(16-27(21)30)6-10-24(31)17-25(32)11-8-22-9-12-26(18-28(22)33)34-19-23-4-2-3-14-29-23/h2-16,18,33H,17,19H2,1H3
• InChIKey: FWCUVYZYZXBETP-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylindol-6-yl)hepta-1,6-diene-3,5-dione?

The IUPAC name of 1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylindol-6-yl)hepta-1,6-diene-3,5-dione (CID 123650911) is 1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylindol-6-yl)hepta-1,6-diene-3,5-dione.

What is the SMILES notation for 1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylindol-6-yl)hepta-1,6-diene-3,5-dione?

The canonical SMILES for 1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylindol-6-yl)hepta-1,6-diene-3,5-dione is Cn1ccc2ccc(C=CC(=O)CC(=O)C=Cc3ccc(OCc4ccccn4)cc3O)cc21.

What is the InChIKey of 1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylindol-6-yl)hepta-1,6-diene-3,5-dione?

The InChIKey is FWCUVYZYZXBETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-30-15-13-21-7-5-20(16-27(21)30)6-10-24(31)17-25(32)11-8-22-9-12-26(18-28(22)33)34-19-23-4-2-3-14-29-23/h2-16,18,33H,17,19H2,1H3.

What are the key properties of 1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylindol-6-yl)hepta-1,6-diene-3,5-dione?

1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylindol-6-yl)hepta-1,6-diene-3,5-dione has a molecular weight of 452.51 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylindol-6-yl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 123650911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).