2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C24H30IN5O — CID 111787518

About 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111787518) has the molecular formula C24H30IN5O and a molecular weight of 531.44 g/mol. Its IUPAC name is 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111787518
• Molecular Formula: C24H30IN5O
• Molecular Weight: 531.44 g/mol
• Exact Mass: 531.15
• IUPAC Name: 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1c[nH]c2c(C)cccc12)NCc1ccc(N2CCCC2=O)cc1.I
• InChI: InChI=1S/C24H29N5O.HI/c1-17-5-3-6-21-19(16-27-23(17)21)12-13-26-24(25-2)28-15-18-8-10-20(11-9-18)29-14-4-7-22(29)30;/h3,5-6,8-11,16,27H,4,7,12-15H2,1-2H3,(H2,25,26,28);1H
• InChIKey: UFGNVFMOEGIPSX-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 72.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	4.13
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-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111787518) is 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2c(C)cccc12)NCc1ccc(N2CCCC2=O)cc1.I.

What is the InChIKey of 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is UFGNVFMOEGIPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O.HI/c1-17-5-3-6-21-19(16-27-23(17)21)12-13-26-24(25-2)28-15-18-8-10-20(11-9-18)29-14-4-7-22(29)30;/h3,5-6,8-11,16,27H,4,7,12-15H2,1-2H3,(H2,25,26,28);1H.

What are the key properties of 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 531.44 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111787518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).