methyl N-[4-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide

C22H28IN5O2 — CID 111973921

About methyl N-[4-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide

methyl N-[4-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide (PubChem CID 111973921) has the molecular formula C22H28IN5O2 and a molecular weight of 521.40 g/mol. Its IUPAC name is methyl N-[4-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: methyl N-[4-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
• PubChem CID: 111973921
• Molecular Formula: C22H28IN5O2
• Molecular Weight: 521.40 g/mol
• Exact Mass: 521.13
• IUPAC Name: methyl N-[4-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
• SMILES: C/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1ccc(NC(=O)OC)cc1.I
• InChI: InChI=1S/C22H27N5O2.HI/c1-15-4-9-19-17(14-25-20(19)12-15)10-11-24-21(23-2)26-13-16-5-7-18(8-6-16)27-22(28)29-3;/h4-9,12,14,25H,10-11,13H2,1-3H3,(H,27,28)(H2,23,24,26);1H
• InChIKey: TYCSCPPMGVAULS-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 90.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.40
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?

The IUPAC name of methyl N-[4-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide (CID 111973921) is methyl N-[4-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide.

What is the SMILES notation for methyl N-[4-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?

The canonical SMILES for methyl N-[4-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide is C/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1ccc(NC(=O)OC)cc1.I.

What is the InChIKey of methyl N-[4-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?

The InChIKey is TYCSCPPMGVAULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2.HI/c1-15-4-9-19-17(14-25-20(19)12-15)10-11-24-21(23-2)26-13-16-5-7-18(8-6-16)27-22(28)29-3;/h4-9,12,14,25H,10-11,13H2,1-3H3,(H,27,28)(H2,23,24,26);1H.

What are the key properties of methyl N-[4-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?

methyl N-[4-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide has a molecular weight of 521.40 g/mol, XLogP of 4.18, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide is sourced from PubChem (CID 111973921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).