1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)ethanone

C25H22F3NO3 — CID 58183194

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)ethanone

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)ethanone (PubChem CID 58183194) has the molecular formula C25H22F3NO3 and a molecular weight of 441.45 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)ethanone.

Molecular Properties

• Compound Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)ethanone
• PubChem CID: 58183194
• Molecular Formula: C25H22F3NO3
• Molecular Weight: 441.45 g/mol
• Exact Mass: 441.16
• IUPAC Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)ethanone
• SMILES: CC1(C)CCn2c1cc1cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc12
• InChI: InChI=1S/C25H22F3NO3/c1-23(2)7-8-29-18-13-17(26)14(9-15(18)10-21(23)29)11-22(30)24(5-6-24)16-3-4-19-20(12-16)32-25(27,28)31-19/h3-4,9-10,12-13H,5-8,11H2,1-2H3
• InChIKey: NVNJJMZBSRIZRD-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 40.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.45
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)ethanone?

The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)ethanone (CID 58183194) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)ethanone.

What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)ethanone?

The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)ethanone is CC1(C)CCn2c1cc1cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc12.

What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)ethanone?

The InChIKey is NVNJJMZBSRIZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO3/c1-23(2)7-8-29-18-13-17(26)14(9-15(18)10-21(23)29)11-22(30)24(5-6-24)16-3-4-19-20(12-16)32-25(27,28)31-19/h3-4,9-10,12-13H,5-8,11H2,1-2H3.

What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)ethanone?

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)ethanone has a molecular weight of 441.45 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)ethanone is sourced from PubChem (CID 58183194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).