(4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one

C35H48N2O2 — CID 166138565

About (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one

(4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one (PubChem CID 166138565) has the molecular formula C35H48N2O2 and a molecular weight of 528.78 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one.

Molecular Properties

• Compound Name: (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one
• PubChem CID: 166138565
• Molecular Formula: C35H48N2O2
• Molecular Weight: 528.78 g/mol
• Exact Mass: 528.37
• IUPAC Name: (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)n1cc(CCN(C)C)c2cc(OC)ccc21
• InChI: InChI=1S/C35H48N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(38)37-30-31(27-28-36(2)3)33-29-32(39-4)25-26-34(33)37/h6-7,9-10,12-13,15-16,18-19,21-22,25-26,29-30H,5,8,11,14,17,20,23-24,27-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-
• InChIKey: JMYHCOSDEGFKOY-WSDBEMKQSA-N
• XLogP: 8.87
• TPSA: 34.47 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.78
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one?

The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one (CID 166138565) is (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one.

What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one?

The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)n1cc(CCN(C)C)c2cc(OC)ccc21.

What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one?

The InChIKey is JMYHCOSDEGFKOY-WSDBEMKQSA-N. The full InChI is InChI=1S/C35H48N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(38)37-30-31(27-28-36(2)3)33-29-32(39-4)25-26-34(33)37/h6-7,9-10,12-13,15-16,18-19,21-22,25-26,29-30H,5,8,11,14,17,20,23-24,27-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-.

What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one?

(4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one has a molecular weight of 528.78 g/mol, XLogP of 8.87, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one is sourced from PubChem (CID 166138565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).