1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine

C24H30FN5 — CID 111888599

About 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111888599) has the molecular formula C24H30FN5 and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
• PubChem CID: 111888599
• Molecular Formula: C24H30FN5
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.25
• IUPAC Name: 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
• SMILES: CCN/C(=N\CC1CCN(c2ccccc2)C1)NCCc1c[nH]c2cc(F)ccc12
• InChI: InChI=1S/C24H30FN5/c1-2-26-24(27-12-10-19-16-28-23-14-20(25)8-9-22(19)23)29-15-18-11-13-30(17-18)21-6-4-3-5-7-21/h3-9,14,16,18,28H,2,10-13,15,17H2,1H3,(H2,26,27,29)
• InChIKey: KDODLIADCJFABP-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 55.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?

The IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (CID 111888599) is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?

The canonical SMILES for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is CCN/C(=N\CC1CCN(c2ccccc2)C1)NCCc1c[nH]c2cc(F)ccc12.

What is the InChIKey of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?

The InChIKey is KDODLIADCJFABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5/c1-2-26-24(27-12-10-19-16-28-23-14-20(25)8-9-22(19)23)29-15-18-11-13-30(17-18)21-6-4-3-5-7-21/h3-9,14,16,18,28H,2,10-13,15,17H2,1H3,(H2,26,27,29).

What are the key properties of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 407.54 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111888599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).