1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C21H26IN5O3 — CID 111537418

About 1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111537418) has the molecular formula C21H26IN5O3 and a molecular weight of 523.38 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111537418
• Molecular Formula: C21H26IN5O3
• Molecular Weight: 523.38 g/mol
• Exact Mass: 523.11
• IUPAC Name: 1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
• SMILES: COCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCc1c[nH]c2ccccc12.I
• InChI: InChI=1S/C21H25N5O3.HI/c1-29-13-12-23-21(25-14-16-6-8-18(9-7-16)26(27)28)22-11-10-17-15-24-20-5-3-2-4-19(17)20;/h2-9,15,24H,10-14H2,1H3,(H2,22,23,25);1H
• InChIKey: YDGJCCXEBAAKLC-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 104.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.38
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111537418) is 1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is COCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCc1c[nH]c2ccccc12.I.

What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?

The InChIKey is YDGJCCXEBAAKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3.HI/c1-29-13-12-23-21(25-14-16-6-8-18(9-7-16)26(27)28)22-11-10-17-15-24-20-5-3-2-4-19(17)20;/h2-9,15,24H,10-14H2,1H3,(H2,22,23,25);1H.

What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?

1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 523.38 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111537418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).