(2,2,2-trifluoroacetyl) 4-[(5R,7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoate

C28H29F3N2O5 — CID 167472433

About (2,2,2-trifluoroacetyl) 4-[(5R,7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoate

(2,2,2-trifluoroacetyl) 4-[(5R,7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoate (PubChem CID 167472433) has the molecular formula C28H29F3N2O5 and a molecular weight of 530.54 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[(5R,7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 4-[(5R,7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoate
• PubChem CID: 167472433
• Molecular Formula: C28H29F3N2O5
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.20
• IUPAC Name: (2,2,2-trifluoroacetyl) 4-[(5R,7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoate
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CC[C@]2(CCCO2)C[C@H]1c1ccc(C(=O)OC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C28H29F3N2O5/c1-17-14-23(36-2)21(20-8-11-32-24(17)20)16-33-12-10-27(9-3-13-37-27)15-22(33)18-4-6-19(7-5-18)25(34)38-26(35)28(29,30)31/h4-8,11,14,22,32H,3,9-10,12-13,15-16H2,1-2H3/t22-,27+/m0/s1
• InChIKey: CLWOONBSGQZEOZ-WXVAWEFUSA-N
• XLogP: 5.62
• TPSA: 80.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-[(5R,7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 4-[(5R,7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoate (CID 167472433) is (2,2,2-trifluoroacetyl) 4-[(5R,7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[(5R,7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[(5R,7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoate is COc1cc(C)c2[nH]ccc2c1CN1CC[C@]2(CCCO2)C[C@H]1c1ccc(C(=O)OC(=O)C(F)(F)F)cc1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[(5R,7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoate?

The InChIKey is CLWOONBSGQZEOZ-WXVAWEFUSA-N. The full InChI is InChI=1S/C28H29F3N2O5/c1-17-14-23(36-2)21(20-8-11-32-24(17)20)16-33-12-10-27(9-3-13-37-27)15-22(33)18-4-6-19(7-5-18)25(34)38-26(35)28(29,30)31/h4-8,11,14,22,32H,3,9-10,12-13,15-16H2,1-2H3/t22-,27+/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) 4-[(5R,7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoate?

(2,2,2-trifluoroacetyl) 4-[(5R,7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoate has a molecular weight of 530.54 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 4-[(5R,7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoate is sourced from PubChem (CID 167472433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).