2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine

C20H26BrN5O — CID 142808883

About 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine

2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine (PubChem CID 142808883) has the molecular formula C20H26BrN5O and a molecular weight of 432.37 g/mol. Its IUPAC name is 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine
• PubChem CID: 142808883
• Molecular Formula: C20H26BrN5O
• Molecular Weight: 432.37 g/mol
• Exact Mass: 431.13
• IUPAC Name: 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine
• SMILES: C=C1C(Cc2c[nH]c3cc(Br)ccc23)NC(=O)C(CCCN=C(N)N)C1C
• InChI: InChI=1S/C20H26BrN5O/c1-11-12(2)17(26-19(27)15(11)4-3-7-24-20(22)23)8-13-10-25-18-9-14(21)5-6-16(13)18/h5-6,9-11,15,17,25H,2-4,7-8H2,1H3,(H,26,27)(H4,22,23,24)
• InChIKey: IXEMJZCWOWGAIV-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 109.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.37
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine?

The IUPAC name of 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine (CID 142808883) is 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine is C=C1C(Cc2c[nH]c3cc(Br)ccc23)NC(=O)C(CCCN=C(N)N)C1C.

What is the InChIKey of 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine?

The InChIKey is IXEMJZCWOWGAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5O/c1-11-12(2)17(26-19(27)15(11)4-3-7-24-20(22)23)8-13-10-25-18-9-14(21)5-6-16(13)18/h5-6,9-11,15,17,25H,2-4,7-8H2,1H3,(H,26,27)(H4,22,23,24).

What are the key properties of 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine?

2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine has a molecular weight of 432.37 g/mol, XLogP of 2.83, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine is sourced from PubChem (CID 142808883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).