methyl 3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-4-[3-(2-piperidin-4-yloxyethoxy)phenoxy]benzoate

C36H37N3O8S — CID 171083251

About methyl 3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-4-[3-(2-piperidin-4-yloxyethoxy)phenoxy]benzoate

methyl 3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-4-[3-(2-piperidin-4-yloxyethoxy)phenoxy]benzoate (PubChem CID 171083251) has the molecular formula C36H37N3O8S and a molecular weight of 671.77 g/mol. Its IUPAC name is methyl 3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-4-[3-(2-piperidin-4-yloxyethoxy)phenoxy]benzoate.

Molecular Properties

• Compound Name: methyl 3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-4-[3-(2-piperidin-4-yloxyethoxy)phenoxy]benzoate
• PubChem CID: 171083251
• Molecular Formula: C36H37N3O8S
• Molecular Weight: 671.77 g/mol
• Exact Mass: 671.23
• IUPAC Name: methyl 3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-4-[3-(2-piperidin-4-yloxyethoxy)phenoxy]benzoate
• SMILES: COC(=O)c1ccc(Oc2cccc(OCCOC3CCNCC3)c2)c(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)c1
• InChI: InChI=1S/C36H37N3O8S/c1-24-7-10-29(11-8-24)48(42,43)39-18-15-30-32(23-38(2)35(40)34(30)39)31-21-25(36(41)44-3)9-12-33(31)47-28-6-4-5-27(22-28)46-20-19-45-26-13-16-37-17-14-26/h4-12,15,18,21-23,26,37H,13-14,16-17,19-20H2,1-3H3
• InChIKey: DJFBIPJGEMHTAN-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 127.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.77
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-4-[3-(2-piperidin-4-yloxyethoxy)phenoxy]benzoate?

The IUPAC name of methyl 3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-4-[3-(2-piperidin-4-yloxyethoxy)phenoxy]benzoate (CID 171083251) is methyl 3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-4-[3-(2-piperidin-4-yloxyethoxy)phenoxy]benzoate.

What is the SMILES notation for methyl 3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-4-[3-(2-piperidin-4-yloxyethoxy)phenoxy]benzoate?

The canonical SMILES for methyl 3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-4-[3-(2-piperidin-4-yloxyethoxy)phenoxy]benzoate is COC(=O)c1ccc(Oc2cccc(OCCOC3CCNCC3)c2)c(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)c1.

What is the InChIKey of methyl 3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-4-[3-(2-piperidin-4-yloxyethoxy)phenoxy]benzoate?

The InChIKey is DJFBIPJGEMHTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O8S/c1-24-7-10-29(11-8-24)48(42,43)39-18-15-30-32(23-38(2)35(40)34(30)39)31-21-25(36(41)44-3)9-12-33(31)47-28-6-4-5-27(22-28)46-20-19-45-26-13-16-37-17-14-26/h4-12,15,18,21-23,26,37H,13-14,16-17,19-20H2,1-3H3.

What are the key properties of methyl 3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-4-[3-(2-piperidin-4-yloxyethoxy)phenoxy]benzoate?

methyl 3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-4-[3-(2-piperidin-4-yloxyethoxy)phenoxy]benzoate has a molecular weight of 671.77 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-4-[3-(2-piperidin-4-yloxyethoxy)phenoxy]benzoate is sourced from PubChem (CID 171083251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).