methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-ium-5-yl]propanoate

C21H25N4O3+ — CID 19799251

About methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-ium-5-yl]propanoate

methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-ium-5-yl]propanoate (PubChem CID 19799251) has the molecular formula C21H25N4O3+ and a molecular weight of 381.46 g/mol. Its IUPAC name is methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-ium-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-ium-5-yl]propanoate
• PubChem CID: 19799251
• Molecular Formula: C21H25N4O3+
• Molecular Weight: 381.46 g/mol
• Exact Mass: 381.19
• IUPAC Name: methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-ium-5-yl]propanoate
• SMILES: COC(=O)CC[N+]1(C)C2=C(C(=O)N(Cc3nc[nH]c3C)CC2)c2ccccc21
• InChI: InChI=1S/C21H25N4O3/c1-14-16(23-13-22-14)12-24-10-8-18-20(21(24)27)15-6-4-5-7-17(15)25(18,2)11-9-19(26)28-3/h4-7,13H,8-12H2,1-3H3,(H,22,23)/q+1
• InChIKey: UAONCPQVVKJQME-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 75.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.46
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-ium-5-yl]propanoate?

The IUPAC name of methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-ium-5-yl]propanoate (CID 19799251) is methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-ium-5-yl]propanoate.

What is the SMILES notation for methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-ium-5-yl]propanoate?

The canonical SMILES for methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-ium-5-yl]propanoate is COC(=O)CC[N+]1(C)C2=C(C(=O)N(Cc3nc[nH]c3C)CC2)c2ccccc21.

What is the InChIKey of methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-ium-5-yl]propanoate?

The InChIKey is UAONCPQVVKJQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N4O3/c1-14-16(23-13-22-14)12-24-10-8-18-20(21(24)27)15-6-4-5-7-17(15)25(18,2)11-9-19(26)28-3/h4-7,13H,8-12H2,1-3H3,(H,22,23)/q+1.

What are the key properties of methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-ium-5-yl]propanoate?

methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-ium-5-yl]propanoate has a molecular weight of 381.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-ium-5-yl]propanoate is sourced from PubChem (CID 19799251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).