2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C24H29FIN5O — CID 111889142

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111889142) has the molecular formula C24H29FIN5O and a molecular weight of 549.43 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111889142
• Molecular Formula: C24H29FIN5O
• Molecular Weight: 549.43 g/mol
• Exact Mass: 549.14
• IUPAC Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCCc1c[nH]c2cc(F)ccc12.I
• InChI: InChI=1S/C24H28FN5O.HI/c1-2-26-24(27-11-9-18-14-28-22-13-20(25)7-8-21(18)22)29-15-23(31)30-12-10-17-5-3-4-6-19(17)16-30;/h3-8,13-14,28H,2,9-12,15-16H2,1H3,(H2,26,27,29);1H
• InChIKey: YLBREZOQSQYRRJ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 72.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.43
LogP ≤ 5	3.61
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111889142) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCCc1c[nH]c2cc(F)ccc12.I.

What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is YLBREZOQSQYRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O.HI/c1-2-26-24(27-11-9-18-14-28-22-13-20(25)7-8-21(18)22)29-15-23(31)30-12-10-17-5-3-4-6-19(17)16-30;/h3-8,13-14,28H,2,9-12,15-16H2,1H3,(H2,26,27,29);1H.

What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 549.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111889142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).