(5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one

C33H48N2O2 — CID 166138368

About (5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one

(5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one (PubChem CID 166138368) has the molecular formula C33H48N2O2 and a molecular weight of 504.76 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one.

Molecular Properties

• Compound Name: (5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one
• PubChem CID: 166138368
• Molecular Formula: C33H48N2O2
• Molecular Weight: 504.76 g/mol
• Exact Mass: 504.37
• IUPAC Name: (5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)n1cc(CCN(C)C)c2cc(OC)ccc21
• InChI: InChI=1S/C33H48N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(36)35-28-29(25-26-34(2)3)31-27-30(37-4)23-24-32(31)35/h9-10,12-13,15-16,18-19,23-24,27-28H,5-8,11,14,17,20-22,25-26H2,1-4H3/b10-9-,13-12-,16-15-,19-18-
• InChIKey: RTHSGTGMDLIUNG-SNPVRQPZSA-N
• XLogP: 8.54
• TPSA: 34.47 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.76
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one?

The IUPAC name of (5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one (CID 166138368) is (5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one.

What is the SMILES notation for (5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one?

The canonical SMILES for (5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)n1cc(CCN(C)C)c2cc(OC)ccc21.

What is the InChIKey of (5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one?

The InChIKey is RTHSGTGMDLIUNG-SNPVRQPZSA-N. The full InChI is InChI=1S/C33H48N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(36)35-28-29(25-26-34(2)3)31-27-30(37-4)23-24-32(31)35/h9-10,12-13,15-16,18-19,23-24,27-28H,5-8,11,14,17,20-22,25-26H2,1-4H3/b10-9-,13-12-,16-15-,19-18-.

What are the key properties of (5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one?

(5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one has a molecular weight of 504.76 g/mol, XLogP of 8.54, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one is sourced from PubChem (CID 166138368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).