1-[2-(1H-indol-3-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C23H27IN4O2 — CID 110996790

About 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(1H-indol-3-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 110996790) has the molecular formula C23H27IN4O2 and a molecular weight of 518.40 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 110996790
• Molecular Formula: C23H27IN4O2
• Molecular Weight: 518.40 g/mol
• Exact Mass: 518.12
• IUPAC Name: 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
• SMILES: C#CCOc1cc(CN/C(=N\C)NCCc2c[nH]c3ccccc23)ccc1OC.I
• InChI: InChI=1S/C23H26N4O2.HI/c1-4-13-29-22-14-17(9-10-21(22)28-3)15-27-23(24-2)25-12-11-18-16-26-20-8-6-5-7-19(18)20;/h1,5-10,14,16,26H,11-13,15H2,2-3H3,(H2,24,25,27);1H
• InChIKey: MLOAKYGAYYMCAD-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 70.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.40
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 110996790) is 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C#CCOc1cc(CN/C(=N\C)NCCc2c[nH]c3ccccc23)ccc1OC.I.

What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide?

The InChIKey is MLOAKYGAYYMCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.HI/c1-4-13-29-22-14-17(9-10-21(22)28-3)15-27-23(24-2)25-12-11-18-16-26-20-8-6-5-7-19(18)20;/h1,5-10,14,16,26H,11-13,15H2,2-3H3,(H2,24,25,27);1H.

What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide?

1-[2-(1H-indol-3-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 518.40 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110996790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).