1'-(3-ethyl-5-fluoro-1H-indole-2-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one

C31H38FN3O3 — CID 110062896

About 1'-(3-ethyl-5-fluoro-1H-indole-2-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one

1'-(3-ethyl-5-fluoro-1H-indole-2-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one (PubChem CID 110062896) has the molecular formula C31H38FN3O3 and a molecular weight of 519.66 g/mol. Its IUPAC name is 1'-(3-ethyl-5-fluoro-1H-indole-2-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: 1'-(3-ethyl-5-fluoro-1H-indole-2-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
• PubChem CID: 110062896
• Molecular Formula: C31H38FN3O3
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.29
• IUPAC Name: 1'-(3-ethyl-5-fluoro-1H-indole-2-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
• SMILES: CCc1c(C(=O)N2CCC3(CCCCc4ccccc4OCCCC(=O)NC3)CC2)[nH]c2ccc(F)cc12
• InChI: InChI=1S/C31H38FN3O3/c1-2-24-25-20-23(32)12-13-26(25)34-29(24)30(37)35-17-15-31(16-18-35)14-6-5-9-22-8-3-4-10-27(22)38-19-7-11-28(36)33-21-31/h3-4,8,10,12-13,20,34H,2,5-7,9,11,14-19,21H2,1H3,(H,33,36)
• InChIKey: OQGYAEVFGVQLKZ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-(3-ethyl-5-fluoro-1H-indole-2-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?

The IUPAC name of 1'-(3-ethyl-5-fluoro-1H-indole-2-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one (CID 110062896) is 1'-(3-ethyl-5-fluoro-1H-indole-2-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one.

What is the SMILES notation for 1'-(3-ethyl-5-fluoro-1H-indole-2-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?

The canonical SMILES for 1'-(3-ethyl-5-fluoro-1H-indole-2-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one is CCc1c(C(=O)N2CCC3(CCCCc4ccccc4OCCCC(=O)NC3)CC2)[nH]c2ccc(F)cc12.

What is the InChIKey of 1'-(3-ethyl-5-fluoro-1H-indole-2-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?

The InChIKey is OQGYAEVFGVQLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O3/c1-2-24-25-20-23(32)12-13-26(25)34-29(24)30(37)35-17-15-31(16-18-35)14-6-5-9-22-8-3-4-10-27(22)38-19-7-11-28(36)33-21-31/h3-4,8,10,12-13,20,34H,2,5-7,9,11,14-19,21H2,1H3,(H,33,36).

What are the key properties of 1'-(3-ethyl-5-fluoro-1H-indole-2-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?

1'-(3-ethyl-5-fluoro-1H-indole-2-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one has a molecular weight of 519.66 g/mol, XLogP of 5.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-ethyl-5-fluoro-1H-indole-2-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one is sourced from PubChem (CID 110062896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).