N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

C19H28IN5O3S — CID 110996018

About N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 110996018) has the molecular formula C19H28IN5O3S and a molecular weight of 533.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 110996018
• Molecular Formula: C19H28IN5O3S
• Molecular Weight: 533.44 g/mol
• Exact Mass: 533.10
• IUPAC Name: N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
• SMILES: C/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)NCCc1c[nH]c2ccccc12.I
• InChI: InChI=1S/C19H27N5O3S.HI/c1-20-19(21-9-6-14-12-23-17-5-3-2-4-16(14)17)22-10-7-18(25)24-15-8-11-28(26,27)13-15;/h2-5,12,15,23H,6-11,13H2,1H3,(H,24,25)(H2,20,21,22);1H
• InChIKey: MDJSRYWNTCLSPA-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 115.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.44
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	4
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-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (CID 110996018) is N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)NCCc1c[nH]c2ccccc12.I.

What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is MDJSRYWNTCLSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S.HI/c1-20-19(21-9-6-14-12-23-17-5-3-2-4-16(14)17)22-10-7-18(25)24-15-8-11-28(26,27)13-15;/h2-5,12,15,23H,6-11,13H2,1H3,(H,24,25)(H2,20,21,22);1H.

What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?

N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 533.44 g/mol, XLogP of 1.19, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 110996018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).