4-[5-(ethylsulfonylmethyl)-2-[3-(2-piperidin-4-yloxyethoxy)phenoxy]phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C30H35N3O6S — CID 171082228

About 4-[5-(ethylsulfonylmethyl)-2-[3-(2-piperidin-4-yloxyethoxy)phenoxy]phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[5-(ethylsulfonylmethyl)-2-[3-(2-piperidin-4-yloxyethoxy)phenoxy]phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 171082228) has the molecular formula C30H35N3O6S and a molecular weight of 565.69 g/mol. Its IUPAC name is 4-[5-(ethylsulfonylmethyl)-2-[3-(2-piperidin-4-yloxyethoxy)phenoxy]phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-[5-(ethylsulfonylmethyl)-2-[3-(2-piperidin-4-yloxyethoxy)phenoxy]phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 171082228
• Molecular Formula: C30H35N3O6S
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.22
• IUPAC Name: 4-[5-(ethylsulfonylmethyl)-2-[3-(2-piperidin-4-yloxyethoxy)phenoxy]phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: CCS(=O)(=O)Cc1ccc(Oc2cccc(OCCOC3CCNCC3)c2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
• InChI: InChI=1S/C30H35N3O6S/c1-3-40(35,36)20-21-7-8-28(26(17-21)27-19-33(2)30(34)29-25(27)11-14-32-29)39-24-6-4-5-23(18-24)38-16-15-37-22-9-12-31-13-10-22/h4-8,11,14,17-19,22,31-32H,3,9-10,12-13,15-16,20H2,1-2H3
• InChIKey: HFMQOJJKWMZDJR-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(ethylsulfonylmethyl)-2-[3-(2-piperidin-4-yloxyethoxy)phenoxy]phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 4-[5-(ethylsulfonylmethyl)-2-[3-(2-piperidin-4-yloxyethoxy)phenoxy]phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 171082228) is 4-[5-(ethylsulfonylmethyl)-2-[3-(2-piperidin-4-yloxyethoxy)phenoxy]phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-[5-(ethylsulfonylmethyl)-2-[3-(2-piperidin-4-yloxyethoxy)phenoxy]phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 4-[5-(ethylsulfonylmethyl)-2-[3-(2-piperidin-4-yloxyethoxy)phenoxy]phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is CCS(=O)(=O)Cc1ccc(Oc2cccc(OCCOC3CCNCC3)c2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.

What is the InChIKey of 4-[5-(ethylsulfonylmethyl)-2-[3-(2-piperidin-4-yloxyethoxy)phenoxy]phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is HFMQOJJKWMZDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6S/c1-3-40(35,36)20-21-7-8-28(26(17-21)27-19-33(2)30(34)29-25(27)11-14-32-29)39-24-6-4-5-23(18-24)38-16-15-37-22-9-12-31-13-10-22/h4-8,11,14,17-19,22,31-32H,3,9-10,12-13,15-16,20H2,1-2H3.

What are the key properties of 4-[5-(ethylsulfonylmethyl)-2-[3-(2-piperidin-4-yloxyethoxy)phenoxy]phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

4-[5-(ethylsulfonylmethyl)-2-[3-(2-piperidin-4-yloxyethoxy)phenoxy]phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 565.69 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(ethylsulfonylmethyl)-2-[3-(2-piperidin-4-yloxyethoxy)phenoxy]phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171082228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).