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

C28H24N2O4 — CID 142718875

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

1-(1H-indol-5-yl)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 142718875) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-(1H-indol-5-yl)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

• Compound Name: 1-(1H-indol-5-yl)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
• PubChem CID: 142718875
• Molecular Formula: C28H24N2O4
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.17
• IUPAC Name: 1-(1H-indol-5-yl)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
• SMILES: COc1cc(OCc2ccccn2)ccc1C=CC(=O)CC(=O)C=Cc1ccc2[nH]ccc2c1
• InChI: InChI=1S/C28H24N2O4/c1-33-28-18-26(34-19-23-4-2-3-14-29-23)11-8-21(28)7-10-25(32)17-24(31)9-5-20-6-12-27-22(16-20)13-15-30-27/h2-16,18,30H,17,19H2,1H3
• InChIKey: MKMDXXWKBNSLLP-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 81.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
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-(1H-indol-5-yl)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?

The IUPAC name of 1-(1H-indol-5-yl)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione (CID 142718875) is 1-(1H-indol-5-yl)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione.

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

The canonical SMILES for 1-(1H-indol-5-yl)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione is COc1cc(OCc2ccccn2)ccc1C=CC(=O)CC(=O)C=Cc1ccc2[nH]ccc2c1.

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

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

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

1-(1H-indol-5-yl)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 452.51 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-indol-5-yl)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 142718875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).