2-[(3E,5E)-2-methyl-6-(4-methylpiperazin-1-yl)hepta-1,3,5-trien-4-yl]-5-piperidin-4-yl-3-propan-2-yl-1H-indole

C29H42N4 — CID 134343761

About 2-[(3E,5E)-2-methyl-6-(4-methylpiperazin-1-yl)hepta-1,3,5-trien-4-yl]-5-piperidin-4-yl-3-propan-2-yl-1H-indole

2-[(3E,5E)-2-methyl-6-(4-methylpiperazin-1-yl)hepta-1,3,5-trien-4-yl]-5-piperidin-4-yl-3-propan-2-yl-1H-indole (PubChem CID 134343761) has the molecular formula C29H42N4 and a molecular weight of 446.68 g/mol. Its IUPAC name is 2-[(3E,5E)-2-methyl-6-(4-methylpiperazin-1-yl)hepta-1,3,5-trien-4-yl]-5-piperidin-4-yl-3-propan-2-yl-1H-indole.

Molecular Properties

• Compound Name: 2-[(3E,5E)-2-methyl-6-(4-methylpiperazin-1-yl)hepta-1,3,5-trien-4-yl]-5-piperidin-4-yl-3-propan-2-yl-1H-indole
• PubChem CID: 134343761
• Molecular Formula: C29H42N4
• Molecular Weight: 446.68 g/mol
• Exact Mass: 446.34
• IUPAC Name: 2-[(3E,5E)-2-methyl-6-(4-methylpiperazin-1-yl)hepta-1,3,5-trien-4-yl]-5-piperidin-4-yl-3-propan-2-yl-1H-indole
• SMILES: C=C(C)/C=C(\C=C(/C)N1CCN(C)CC1)c1[nH]c2ccc(C3CCNCC3)cc2c1C(C)C
• InChI: InChI=1S/C29H42N4/c1-20(2)17-25(18-22(5)33-15-13-32(6)14-16-33)29-28(21(3)4)26-19-24(7-8-27(26)31-29)23-9-11-30-12-10-23/h7-8,17-19,21,23,30-31H,1,9-16H2,2-6H3/b22-18+,25-17+
• InChIKey: WLRHKGJHMJEBES-XGOOVVMYSA-N
• XLogP: 5.87
• TPSA: 34.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.68
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5E)-2-methyl-6-(4-methylpiperazin-1-yl)hepta-1,3,5-trien-4-yl]-5-piperidin-4-yl-3-propan-2-yl-1H-indole?

The IUPAC name of 2-[(3E,5E)-2-methyl-6-(4-methylpiperazin-1-yl)hepta-1,3,5-trien-4-yl]-5-piperidin-4-yl-3-propan-2-yl-1H-indole (CID 134343761) is 2-[(3E,5E)-2-methyl-6-(4-methylpiperazin-1-yl)hepta-1,3,5-trien-4-yl]-5-piperidin-4-yl-3-propan-2-yl-1H-indole.

What is the SMILES notation for 2-[(3E,5E)-2-methyl-6-(4-methylpiperazin-1-yl)hepta-1,3,5-trien-4-yl]-5-piperidin-4-yl-3-propan-2-yl-1H-indole?

The canonical SMILES for 2-[(3E,5E)-2-methyl-6-(4-methylpiperazin-1-yl)hepta-1,3,5-trien-4-yl]-5-piperidin-4-yl-3-propan-2-yl-1H-indole is C=C(C)/C=C(\C=C(/C)N1CCN(C)CC1)c1[nH]c2ccc(C3CCNCC3)cc2c1C(C)C.

What is the InChIKey of 2-[(3E,5E)-2-methyl-6-(4-methylpiperazin-1-yl)hepta-1,3,5-trien-4-yl]-5-piperidin-4-yl-3-propan-2-yl-1H-indole?

The InChIKey is WLRHKGJHMJEBES-XGOOVVMYSA-N. The full InChI is InChI=1S/C29H42N4/c1-20(2)17-25(18-22(5)33-15-13-32(6)14-16-33)29-28(21(3)4)26-19-24(7-8-27(26)31-29)23-9-11-30-12-10-23/h7-8,17-19,21,23,30-31H,1,9-16H2,2-6H3/b22-18+,25-17+.

What are the key properties of 2-[(3E,5E)-2-methyl-6-(4-methylpiperazin-1-yl)hepta-1,3,5-trien-4-yl]-5-piperidin-4-yl-3-propan-2-yl-1H-indole?

2-[(3E,5E)-2-methyl-6-(4-methylpiperazin-1-yl)hepta-1,3,5-trien-4-yl]-5-piperidin-4-yl-3-propan-2-yl-1H-indole has a molecular weight of 446.68 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E,5E)-2-methyl-6-(4-methylpiperazin-1-yl)hepta-1,3,5-trien-4-yl]-5-piperidin-4-yl-3-propan-2-yl-1H-indole is sourced from PubChem (CID 134343761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).