4-[8-[[1-propan-2-yl-4-(2,4,5-trifluorophenyl)indol-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

C32H30F3N3O3 — CID 54763929

About 4-[8-[[1-propan-2-yl-4-(2,4,5-trifluorophenyl)indol-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

4-[8-[[1-propan-2-yl-4-(2,4,5-trifluorophenyl)indol-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (PubChem CID 54763929) has the molecular formula C32H30F3N3O3 and a molecular weight of 561.60 g/mol. Its IUPAC name is 4-[8-[[1-propan-2-yl-4-(2,4,5-trifluorophenyl)indol-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[[1-propan-2-yl-4-(2,4,5-trifluorophenyl)indol-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
• PubChem CID: 54763929
• Molecular Formula: C32H30F3N3O3
• Molecular Weight: 561.60 g/mol
• Exact Mass: 561.22
• IUPAC Name: 4-[8-[[1-propan-2-yl-4-(2,4,5-trifluorophenyl)indol-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
• SMILES: CC(C)n1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)c2c(-c3cc(F)c(F)cc3F)cccc21
• InChI: InChI=1S/C32H30F3N3O3/c1-19(2)38-18-22(30-23(4-3-5-29(30)38)24-14-26(34)27(35)15-25(24)33)17-37-12-10-32(11-13-37)16-28(36-41-32)20-6-8-21(9-7-20)31(39)40/h3-9,14-15,18-19H,10-13,16-17H2,1-2H3,(H,39,40)
• InChIKey: HFNHJWUEOJBZRA-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 67.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.60
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[1-propan-2-yl-4-(2,4,5-trifluorophenyl)indol-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The IUPAC name of 4-[8-[[1-propan-2-yl-4-(2,4,5-trifluorophenyl)indol-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (CID 54763929) is 4-[8-[[1-propan-2-yl-4-(2,4,5-trifluorophenyl)indol-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

What is the SMILES notation for 4-[8-[[1-propan-2-yl-4-(2,4,5-trifluorophenyl)indol-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The canonical SMILES for 4-[8-[[1-propan-2-yl-4-(2,4,5-trifluorophenyl)indol-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is CC(C)n1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)c2c(-c3cc(F)c(F)cc3F)cccc21.

What is the InChIKey of 4-[8-[[1-propan-2-yl-4-(2,4,5-trifluorophenyl)indol-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The InChIKey is HFNHJWUEOJBZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N3O3/c1-19(2)38-18-22(30-23(4-3-5-29(30)38)24-14-26(34)27(35)15-25(24)33)17-37-12-10-32(11-13-37)16-28(36-41-32)20-6-8-21(9-7-20)31(39)40/h3-9,14-15,18-19H,10-13,16-17H2,1-2H3,(H,39,40).

What are the key properties of 4-[8-[[1-propan-2-yl-4-(2,4,5-trifluorophenyl)indol-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

4-[8-[[1-propan-2-yl-4-(2,4,5-trifluorophenyl)indol-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid has a molecular weight of 561.60 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[1-propan-2-yl-4-(2,4,5-trifluorophenyl)indol-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is sourced from PubChem (CID 54763929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).