tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C21H34IN5O3 — CID 111560237

About tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111560237) has the molecular formula C21H34IN5O3 and a molecular weight of 531.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111560237
• Molecular Formula: C21H34IN5O3
• Molecular Weight: 531.44 g/mol
• Exact Mass: 531.17
• IUPAC Name: tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: C/N=C(/NCCCC(=O)N1CCc2ccccc21)NCCNC(=O)OC(C)(C)C.I
• InChI: InChI=1S/C21H33N5O3.HI/c1-21(2,3)29-20(28)25-14-13-24-19(22-4)23-12-7-10-18(27)26-15-11-16-8-5-6-9-17(16)26;/h5-6,8-9H,7,10-15H2,1-4H3,(H,25,28)(H2,22,23,24);1H
• InChIKey: UWCUXTCISKELGY-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 95.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	2.66
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111560237) is tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(/NCCCC(=O)N1CCc2ccccc21)NCCNC(=O)OC(C)(C)C.I.

What is the InChIKey of tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The InChIKey is UWCUXTCISKELGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3.HI/c1-21(2,3)29-20(28)25-14-13-24-19(22-4)23-12-7-10-18(27)26-15-11-16-8-5-6-9-17(16)26;/h5-6,8-9H,7,10-15H2,1-4H3,(H,25,28)(H2,22,23,24);1H.

What are the key properties of tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 531.44 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111560237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).