methyl 2,4-dimethyl-5-[2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate

C21H23N3O6 — CID 42316910

About methyl 2,4-dimethyl-5-[2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 42316910) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2,4-dimethyl-5-[2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
• PubChem CID: 42316910
• Molecular Formula: C21H23N3O6
• Molecular Weight: 413.43 g/mol
• Exact Mass: 413.16
• IUPAC Name: methyl 2,4-dimethyl-5-[2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCn2c(=O)n(C)c3ccccc32)c1C
• InChI: InChI=1S/C21H23N3O6/c1-12-18(20(27)29-4)13(2)22-19(12)16(25)11-30-17(26)9-10-24-15-8-6-5-7-14(15)23(3)21(24)28/h5-8,22H,9-11H2,1-4H3
• InChIKey: HVQBPUDCLMLZNW-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 112.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.43
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 2,4-dimethyl-5-[2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate (CID 42316910) is methyl 2,4-dimethyl-5-[2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 2,4-dimethyl-5-[2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 2,4-dimethyl-5-[2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCn2c(=O)n(C)c3ccccc32)c1C.

What is the InChIKey of methyl 2,4-dimethyl-5-[2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate?

The InChIKey is HVQBPUDCLMLZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-12-18(20(27)29-4)13(2)22-19(12)16(25)11-30-17(26)9-10-24-15-8-6-5-7-14(15)23(3)21(24)28/h5-8,22H,9-11H2,1-4H3.

What are the key properties of methyl 2,4-dimethyl-5-[2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate?

methyl 2,4-dimethyl-5-[2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,4-dimethyl-5-[2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 42316910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).