N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide

C22H30IN3O3 — CID 110983431

About N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide (PubChem CID 110983431) has the molecular formula C22H30IN3O3 and a molecular weight of 511.40 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
• PubChem CID: 110983431
• Molecular Formula: C22H30IN3O3
• Molecular Weight: 511.40 g/mol
• Exact Mass: 511.13
• IUPAC Name: N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCc1ccc(OC)c(OC)c1OC)N1CCc2ccccc21.I
• InChI: InChI=1S/C22H29N3O3.HI/c1-5-23-22(25-15-13-16-8-6-7-9-18(16)25)24-14-12-17-10-11-19(26-2)21(28-4)20(17)27-3;/h6-11H,5,12-15H2,1-4H3,(H,23,24);1H
• InChIKey: UPRLBCDTOUZPCC-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 55.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.40
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide (CID 110983431) is N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1ccc(OC)c(OC)c1OC)N1CCc2ccccc21.I.

What is the InChIKey of N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?

The InChIKey is UPRLBCDTOUZPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3.HI/c1-5-23-22(25-15-13-16-8-6-7-9-18(16)25)24-14-12-17-10-11-19(26-2)21(28-4)20(17)27-3;/h6-11H,5,12-15H2,1-4H3,(H,23,24);1H.

What are the key properties of N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?

N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide has a molecular weight of 511.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110983431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).