1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide

C24H30IN5O — CID 111341880

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111341880) has the molecular formula C24H30IN5O and a molecular weight of 531.44 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
• PubChem CID: 111341880
• Molecular Formula: C24H30IN5O
• Molecular Weight: 531.44 g/mol
• Exact Mass: 531.15
• IUPAC Name: 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCn1ccc2ccccc21)NCC(=O)N1CCc2ccccc2C1.I
• InChI: InChI=1S/C24H29N5O.HI/c1-25-24(26-13-6-14-28-15-12-20-8-4-5-10-22(20)28)27-17-23(30)29-16-11-19-7-2-3-9-21(19)18-29;/h2-5,7-10,12,15H,6,11,13-14,16-18H2,1H3,(H2,25,26,27);1H
• InChIKey: WKCNQQVRSFONPU-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 61.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide (CID 111341880) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCCn1ccc2ccccc21)NCC(=O)N1CCc2ccccc2C1.I.

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

The InChIKey is WKCNQQVRSFONPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O.HI/c1-25-24(26-13-6-14-28-15-12-20-8-4-5-10-22(20)28)27-17-23(30)29-16-11-19-7-2-3-9-21(19)18-29;/h2-5,7-10,12,15H,6,11,13-14,16-18H2,1H3,(H2,25,26,27);1H.

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

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 531.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111341880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).