5-[2-cyclopropyl-5-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

C35H42N4O4S — CID 123533346

About 5-[2-cyclopropyl-5-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

5-[2-cyclopropyl-5-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (PubChem CID 123533346) has the molecular formula C35H42N4O4S and a molecular weight of 614.81 g/mol. Its IUPAC name is 5-[2-cyclopropyl-5-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

• Compound Name: 5-[2-cyclopropyl-5-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• PubChem CID: 123533346
• Molecular Formula: C35H42N4O4S
• Molecular Weight: 614.81 g/mol
• Exact Mass: 614.29
• IUPAC Name: 5-[2-cyclopropyl-5-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4cc(CN5CCC(O)C5)ccc4C4CC4)ccc32)cc1
• InChI: InChI=1S/C35H42N4O4S/c1-2-44(42,43)28-10-5-24(6-11-28)20-36-34(41)39-23-35(16-3-4-17-35)33-32(39)14-13-31(37-33)30-19-25(7-12-29(30)26-8-9-26)21-38-18-15-27(40)22-38/h5-7,10-14,19,26-27,40H,2-4,8-9,15-18,20-23H2,1H3,(H,36,41)
• InChIKey: HAAYJXDRSBBSOQ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.81
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[2-cyclopropyl-5-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (CID 123533346) is 5-[2-cyclopropyl-5-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

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

The canonical SMILES for 5-[2-cyclopropyl-5-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4cc(CN5CCC(O)C5)ccc4C4CC4)ccc32)cc1.

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

The InChIKey is HAAYJXDRSBBSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O4S/c1-2-44(42,43)28-10-5-24(6-11-28)20-36-34(41)39-23-35(16-3-4-17-35)33-32(39)14-13-31(37-33)30-19-25(7-12-29(30)26-8-9-26)21-38-18-15-27(40)22-38/h5-7,10-14,19,26-27,40H,2-4,8-9,15-18,20-23H2,1H3,(H,36,41).

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

5-[2-cyclopropyl-5-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 614.81 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-cyclopropyl-5-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 123533346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).