1'-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(2,3-dihydroxypropanoyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one

C27H30ClFN4O4 — CID 90131625

About 1'-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(2,3-dihydroxypropanoyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one

1'-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(2,3-dihydroxypropanoyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one (PubChem CID 90131625) has the molecular formula C27H30ClFN4O4 and a molecular weight of 529.01 g/mol. Its IUPAC name is 1'-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(2,3-dihydroxypropanoyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one.

Molecular Properties

• Compound Name: 1'-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(2,3-dihydroxypropanoyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
• PubChem CID: 90131625
• Molecular Formula: C27H30ClFN4O4
• Molecular Weight: 529.01 g/mol
• Exact Mass: 528.19
• IUPAC Name: 1'-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(2,3-dihydroxypropanoyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
• SMILES: O=C(C(O)CO)N1CCC2(CC1)C(=O)N(Cc1cc3cc(Cl)ccc3n1CCCCF)c1cnccc12
• InChI: InChI=1S/C27H30ClFN4O4/c28-19-3-4-22-18(13-19)14-20(32(22)10-2-1-8-29)16-33-23-15-30-9-5-21(23)27(26(33)37)6-11-31(12-7-27)25(36)24(35)17-34/h3-5,9,13-15,24,34-35H,1-2,6-8,10-12,16-17H2
• InChIKey: WBRGSAYOIGBYMZ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 98.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.01
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(2,3-dihydroxypropanoyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?

The IUPAC name of 1'-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(2,3-dihydroxypropanoyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one (CID 90131625) is 1'-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(2,3-dihydroxypropanoyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one.

What is the SMILES notation for 1'-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(2,3-dihydroxypropanoyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?

The canonical SMILES for 1'-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(2,3-dihydroxypropanoyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one is O=C(C(O)CO)N1CCC2(CC1)C(=O)N(Cc1cc3cc(Cl)ccc3n1CCCCF)c1cnccc12.

What is the InChIKey of 1'-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(2,3-dihydroxypropanoyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?

The InChIKey is WBRGSAYOIGBYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O4/c28-19-3-4-22-18(13-19)14-20(32(22)10-2-1-8-29)16-33-23-15-30-9-5-21(23)27(26(33)37)6-11-31(12-7-27)25(36)24(35)17-34/h3-5,9,13-15,24,34-35H,1-2,6-8,10-12,16-17H2.

What are the key properties of 1'-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(2,3-dihydroxypropanoyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?

1'-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(2,3-dihydroxypropanoyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one has a molecular weight of 529.01 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(2,3-dihydroxypropanoyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one is sourced from PubChem (CID 90131625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).