methyl 5-[2-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C25H24N2O7S — CID 30025575

About methyl 5-[2-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 30025575) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is methyl 5-[2-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 30025575
• Molecular Formula: C25H24N2O7S
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.13
• IUPAC Name: methyl 5-[2-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1C
• InChI: InChI=1S/C25H24N2O7S/c1-15-22(25(30)33-3)16(2)26-23(15)21(28)14-34-24(29)18-8-6-9-19(13-18)35(31,32)27-12-11-17-7-4-5-10-20(17)27/h4-10,13,26H,11-12,14H2,1-3H3
• InChIKey: UNQCAPIWEDXXSX-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 122.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[2-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 30025575) is methyl 5-[2-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-[2-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[2-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1C.

What is the InChIKey of methyl 5-[2-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is UNQCAPIWEDXXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O7S/c1-15-22(25(30)33-3)16(2)26-23(15)21(28)14-34-24(29)18-8-6-9-19(13-18)35(31,32)27-12-11-17-7-4-5-10-20(17)27/h4-10,13,26H,11-12,14H2,1-3H3.

What are the key properties of methyl 5-[2-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

methyl 5-[2-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 496.54 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 30025575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).