N-[(4-ethylsulfonylphenyl)methyl]-5-(6-methoxy-4-methyl-3-pyridinyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

C28H32N4O4S — CID 90645725

About N-[(4-ethylsulfonylphenyl)methyl]-5-(6-methoxy-4-methyl-3-pyridinyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-5-(6-methoxy-4-methyl-3-pyridinyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (PubChem CID 90645725) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-5-(6-methoxy-4-methyl-3-pyridinyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethylsulfonylphenyl)methyl]-5-(6-methoxy-4-methyl-3-pyridinyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• PubChem CID: 90645725
• Molecular Formula: C28H32N4O4S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.21
• IUPAC Name: N-[(4-ethylsulfonylphenyl)methyl]-5-(6-methoxy-4-methyl-3-pyridinyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4cnc(OC)cc4C)ccc32)cc1
• InChI: InChI=1S/C28H32N4O4S/c1-4-37(34,35)21-9-7-20(8-10-21)16-30-27(33)32-18-28(13-5-6-14-28)26-24(32)12-11-23(31-26)22-17-29-25(36-3)15-19(22)2/h7-12,15,17H,4-6,13-14,16,18H2,1-3H3,(H,30,33)
• InChIKey: GRIBUOCMYCEWQV-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-(6-methoxy-4-methyl-3-pyridinyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-(6-methoxy-4-methyl-3-pyridinyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (CID 90645725) is N-[(4-ethylsulfonylphenyl)methyl]-5-(6-methoxy-4-methyl-3-pyridinyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-5-(6-methoxy-4-methyl-3-pyridinyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-5-(6-methoxy-4-methyl-3-pyridinyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4cnc(OC)cc4C)ccc32)cc1.

What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-5-(6-methoxy-4-methyl-3-pyridinyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The InChIKey is GRIBUOCMYCEWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-4-37(34,35)21-9-7-20(8-10-21)16-30-27(33)32-18-28(13-5-6-14-28)26-24(32)12-11-23(31-26)22-17-29-25(36-3)15-19(22)2/h7-12,15,17H,4-6,13-14,16,18H2,1-3H3,(H,30,33).

What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-5-(6-methoxy-4-methyl-3-pyridinyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

N-[(4-ethylsulfonylphenyl)methyl]-5-(6-methoxy-4-methyl-3-pyridinyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 520.66 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethylsulfonylphenyl)methyl]-5-(6-methoxy-4-methyl-3-pyridinyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 90645725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).