2-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-6-fluoroindol-1-yl]ethyl-trimethylazanium

C29H34F3N2O3+ — CID 58183176

About 2-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-6-fluoroindol-1-yl]ethyl-trimethylazanium

2-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-6-fluoroindol-1-yl]ethyl-trimethylazanium (PubChem CID 58183176) has the molecular formula C29H34F3N2O3+ and a molecular weight of 515.60 g/mol. Its IUPAC name is 2-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-6-fluoroindol-1-yl]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-6-fluoroindol-1-yl]ethyl-trimethylazanium
• PubChem CID: 58183176
• Molecular Formula: C29H34F3N2O3+
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.25
• IUPAC Name: 2-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-6-fluoroindol-1-yl]ethyl-trimethylazanium
• SMILES: CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1CC[N+](C)(C)C
• InChI: InChI=1S/C29H34F3N2O3/c1-27(2,3)25-14-19-13-18(21(30)17-22(19)33(25)11-12-34(4,5)6)15-26(35)28(9-10-28)20-7-8-23-24(16-20)37-29(31,32)36-23/h7-8,13-14,16-17H,9-12,15H2,1-6H3/q+1
• InChIKey: BTTGTNKFNVKRQK-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 40.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-6-fluoroindol-1-yl]ethyl-trimethylazanium?

The IUPAC name of 2-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-6-fluoroindol-1-yl]ethyl-trimethylazanium (CID 58183176) is 2-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-6-fluoroindol-1-yl]ethyl-trimethylazanium.

What is the SMILES notation for 2-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-6-fluoroindol-1-yl]ethyl-trimethylazanium?

The canonical SMILES for 2-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-6-fluoroindol-1-yl]ethyl-trimethylazanium is CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1CC[N+](C)(C)C.

What is the InChIKey of 2-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-6-fluoroindol-1-yl]ethyl-trimethylazanium?

The InChIKey is BTTGTNKFNVKRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N2O3/c1-27(2,3)25-14-19-13-18(21(30)17-22(19)33(25)11-12-34(4,5)6)15-26(35)28(9-10-28)20-7-8-23-24(16-20)37-29(31,32)36-23/h7-8,13-14,16-17H,9-12,15H2,1-6H3/q+1.

What are the key properties of 2-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-6-fluoroindol-1-yl]ethyl-trimethylazanium?

2-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-6-fluoroindol-1-yl]ethyl-trimethylazanium has a molecular weight of 515.60 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-6-fluoroindol-1-yl]ethyl-trimethylazanium is sourced from PubChem (CID 58183176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).