1,3,3-trimethyl-2-[5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indole

C28H31N — CID 59954019

About 1,3,3-trimethyl-2-[5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indole

1,3,3-trimethyl-2-[5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indole (PubChem CID 59954019) has the molecular formula C28H31N and a molecular weight of 381.56 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indole.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indole
• PubChem CID: 59954019
• Molecular Formula: C28H31N
• Molecular Weight: 381.56 g/mol
• Exact Mass: 381.25
• IUPAC Name: 1,3,3-trimethyl-2-[5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indole
• SMILES: CC1=C(C=CC=CC=C2N(C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C28H31N/c1-20-21-14-10-11-16-23(21)27(2,3)22(20)15-8-7-9-19-26-28(4,5)24-17-12-13-18-25(24)29(26)6/h7-19H,1-6H3
• InChIKey: KMYMDSUGTXHJEL-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.56
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indole?

The IUPAC name of 1,3,3-trimethyl-2-[5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indole (CID 59954019) is 1,3,3-trimethyl-2-[5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indole.

What is the SMILES notation for 1,3,3-trimethyl-2-[5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indole?

The canonical SMILES for 1,3,3-trimethyl-2-[5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indole is CC1=C(C=CC=CC=C2N(C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 1,3,3-trimethyl-2-[5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indole?

The InChIKey is KMYMDSUGTXHJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N/c1-20-21-14-10-11-16-23(21)27(2,3)22(20)15-8-7-9-19-26-28(4,5)24-17-12-13-18-25(24)29(26)6/h7-19H,1-6H3.

What are the key properties of 1,3,3-trimethyl-2-[5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indole?

1,3,3-trimethyl-2-[5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indole has a molecular weight of 381.56 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3-trimethyl-2-[5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indole is sourced from PubChem (CID 59954019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).