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

C27H22N2O4 — CID 142718843

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

1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione (PubChem CID 142718843) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione.

Molecular Properties

• Compound Name: 1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
• PubChem CID: 142718843
• Molecular Formula: C27H22N2O4
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.16
• IUPAC Name: 1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
• SMILES: O=C(C=Cc1ccc2cc[nH]c2c1)CC(=O)C=Cc1ccc(OCc2ccccn2)cc1O
• InChI: InChI=1S/C27H22N2O4/c30-23(9-5-19-4-6-20-12-14-29-26(20)15-19)16-24(31)10-7-21-8-11-25(17-27(21)32)33-18-22-3-1-2-13-28-22/h1-15,17,29,32H,16,18H2
• InChIKey: HLVCQLGGNZJYNH-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 92.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione?

The IUPAC name of 1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione (CID 142718843) is 1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione.

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

The canonical SMILES for 1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione is O=C(C=Cc1ccc2cc[nH]c2c1)CC(=O)C=Cc1ccc(OCc2ccccn2)cc1O.

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

The InChIKey is HLVCQLGGNZJYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c30-23(9-5-19-4-6-20-12-14-29-26(20)15-19)16-24(31)10-7-21-8-11-25(17-27(21)32)33-18-22-3-1-2-13-28-22/h1-15,17,29,32H,16,18H2.

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

1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione has a molecular weight of 438.48 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 142718843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).