(2E)-1,3,3-trimethyl-2-[(2Z,4E)-7-methyl-6-methylidene-7-(2-methylphenyl)-3-pyridin-4-ylocta-2,4-dienylidene]indole

C33H36N2 — CID 122536687

About (2E)-1,3,3-trimethyl-2-[(2Z,4E)-7-methyl-6-methylidene-7-(2-methylphenyl)-3-pyridin-4-ylocta-2,4-dienylidene]indole

(2E)-1,3,3-trimethyl-2-[(2Z,4E)-7-methyl-6-methylidene-7-(2-methylphenyl)-3-pyridin-4-ylocta-2,4-dienylidene]indole (PubChem CID 122536687) has the molecular formula C33H36N2 and a molecular weight of 460.67 g/mol. Its IUPAC name is (2E)-1,3,3-trimethyl-2-[(2Z,4E)-7-methyl-6-methylidene-7-(2-methylphenyl)-3-pyridin-4-ylocta-2,4-dienylidene]indole.

Molecular Properties

• Compound Name: (2E)-1,3,3-trimethyl-2-[(2Z,4E)-7-methyl-6-methylidene-7-(2-methylphenyl)-3-pyridin-4-ylocta-2,4-dienylidene]indole
• PubChem CID: 122536687
• Molecular Formula: C33H36N2
• Molecular Weight: 460.67 g/mol
• Exact Mass: 460.29
• IUPAC Name: (2E)-1,3,3-trimethyl-2-[(2Z,4E)-7-methyl-6-methylidene-7-(2-methylphenyl)-3-pyridin-4-ylocta-2,4-dienylidene]indole
• SMILES: C=C(/C=C/C(=C/C=C1/N(C)c2ccccc2C1(C)C)c1ccncc1)C(C)(C)c1ccccc1C
• InChI: InChI=1S/C33H36N2/c1-24-12-8-9-13-28(24)32(3,4)25(2)16-17-26(27-20-22-34-23-21-27)18-19-31-33(5,6)29-14-10-11-15-30(29)35(31)7/h8-23H,2H2,1,3-7H3/b17-16+,26-18-,31-19+
• InChIKey: KFKMSFZTMNHXCF-XNYNEJAJSA-N
• XLogP: 8.18
• TPSA: 16.13 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.67
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-1,3,3-trimethyl-2-[(2Z,4E)-7-methyl-6-methylidene-7-(2-methylphenyl)-3-pyridin-4-ylocta-2,4-dienylidene]indole?

The IUPAC name of (2E)-1,3,3-trimethyl-2-[(2Z,4E)-7-methyl-6-methylidene-7-(2-methylphenyl)-3-pyridin-4-ylocta-2,4-dienylidene]indole (CID 122536687) is (2E)-1,3,3-trimethyl-2-[(2Z,4E)-7-methyl-6-methylidene-7-(2-methylphenyl)-3-pyridin-4-ylocta-2,4-dienylidene]indole.

What is the SMILES notation for (2E)-1,3,3-trimethyl-2-[(2Z,4E)-7-methyl-6-methylidene-7-(2-methylphenyl)-3-pyridin-4-ylocta-2,4-dienylidene]indole?

The canonical SMILES for (2E)-1,3,3-trimethyl-2-[(2Z,4E)-7-methyl-6-methylidene-7-(2-methylphenyl)-3-pyridin-4-ylocta-2,4-dienylidene]indole is C=C(/C=C/C(=C/C=C1/N(C)c2ccccc2C1(C)C)c1ccncc1)C(C)(C)c1ccccc1C.

What is the InChIKey of (2E)-1,3,3-trimethyl-2-[(2Z,4E)-7-methyl-6-methylidene-7-(2-methylphenyl)-3-pyridin-4-ylocta-2,4-dienylidene]indole?

The InChIKey is KFKMSFZTMNHXCF-XNYNEJAJSA-N. The full InChI is InChI=1S/C33H36N2/c1-24-12-8-9-13-28(24)32(3,4)25(2)16-17-26(27-20-22-34-23-21-27)18-19-31-33(5,6)29-14-10-11-15-30(29)35(31)7/h8-23H,2H2,1,3-7H3/b17-16+,26-18-,31-19+.

What are the key properties of (2E)-1,3,3-trimethyl-2-[(2Z,4E)-7-methyl-6-methylidene-7-(2-methylphenyl)-3-pyridin-4-ylocta-2,4-dienylidene]indole?

(2E)-1,3,3-trimethyl-2-[(2Z,4E)-7-methyl-6-methylidene-7-(2-methylphenyl)-3-pyridin-4-ylocta-2,4-dienylidene]indole has a molecular weight of 460.67 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1,3,3-trimethyl-2-[(2Z,4E)-7-methyl-6-methylidene-7-(2-methylphenyl)-3-pyridin-4-ylocta-2,4-dienylidene]indole is sourced from PubChem (CID 122536687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).