2-[3-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylidene]piperidin-1-yl]phenyl]-1H-indole

C28H36N4 — CID 140939103

About 2-[3-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylidene]piperidin-1-yl]phenyl]-1H-indole

2-[3-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylidene]piperidin-1-yl]phenyl]-1H-indole (PubChem CID 140939103) has the molecular formula C28H36N4 and a molecular weight of 428.62 g/mol. Its IUPAC name is 2-[3-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylidene]piperidin-1-yl]phenyl]-1H-indole.

Molecular Properties

• Compound Name: 2-[3-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylidene]piperidin-1-yl]phenyl]-1H-indole
• PubChem CID: 140939103
• Molecular Formula: C28H36N4
• Molecular Weight: 428.62 g/mol
• Exact Mass: 428.29
• IUPAC Name: 2-[3-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylidene]piperidin-1-yl]phenyl]-1H-indole
• SMILES: CC(C)N1CCN(CC=C2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1
• InChI: InChI=1S/C28H36N4/c1-22(2)31-18-16-30(17-19-31)13-10-23-11-14-32(15-12-23)26-8-5-7-24(20-26)28-21-25-6-3-4-9-27(25)29-28/h3-10,20-22,29H,11-19H2,1-2H3
• InChIKey: VWIVQMXQYGDGLZ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 25.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.62
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylidene]piperidin-1-yl]phenyl]-1H-indole?

The IUPAC name of 2-[3-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylidene]piperidin-1-yl]phenyl]-1H-indole (CID 140939103) is 2-[3-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylidene]piperidin-1-yl]phenyl]-1H-indole.

What is the SMILES notation for 2-[3-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylidene]piperidin-1-yl]phenyl]-1H-indole?

The canonical SMILES for 2-[3-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylidene]piperidin-1-yl]phenyl]-1H-indole is CC(C)N1CCN(CC=C2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1.

What is the InChIKey of 2-[3-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylidene]piperidin-1-yl]phenyl]-1H-indole?

The InChIKey is VWIVQMXQYGDGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4/c1-22(2)31-18-16-30(17-19-31)13-10-23-11-14-32(15-12-23)26-8-5-7-24(20-26)28-21-25-6-3-4-9-27(25)29-28/h3-10,20-22,29H,11-19H2,1-2H3.

What are the key properties of 2-[3-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylidene]piperidin-1-yl]phenyl]-1H-indole?

2-[3-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylidene]piperidin-1-yl]phenyl]-1H-indole has a molecular weight of 428.62 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylidene]piperidin-1-yl]phenyl]-1H-indole is sourced from PubChem (CID 140939103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).