1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine

C25H34N6 — CID 111984261

About 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine

1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine (PubChem CID 111984261) has the molecular formula C25H34N6 and a molecular weight of 418.59 g/mol. Its IUPAC name is 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
• PubChem CID: 111984261
• Molecular Formula: C25H34N6
• Molecular Weight: 418.59 g/mol
• Exact Mass: 418.28
• IUPAC Name: 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
• SMILES: CCN/C(=N\CCCc1c[nH]c2ccccc12)NC1CCN(Cc2ccccn2)CC1
• InChI: InChI=1S/C25H34N6/c1-2-26-25(28-15-7-8-20-18-29-24-11-4-3-10-23(20)24)30-21-12-16-31(17-13-21)19-22-9-5-6-14-27-22/h3-6,9-11,14,18,21,29H,2,7-8,12-13,15-17,19H2,1H3,(H2,26,28,30)
• InChIKey: FDYKCEFUXDHQIV-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 68.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.59
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine?

The IUPAC name of 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine (CID 111984261) is 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine.

What is the SMILES notation for 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine?

The canonical SMILES for 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine is CCN/C(=N\CCCc1c[nH]c2ccccc12)NC1CCN(Cc2ccccn2)CC1.

What is the InChIKey of 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine?

The InChIKey is FDYKCEFUXDHQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6/c1-2-26-25(28-15-7-8-20-18-29-24-11-4-3-10-23(20)24)30-21-12-16-31(17-13-21)19-22-9-5-6-14-27-22/h3-6,9-11,14,18,21,29H,2,7-8,12-13,15-17,19H2,1H3,(H2,26,28,30).

What are the key properties of 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine?

1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine has a molecular weight of 418.59 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 111984261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).