1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]ethanone

C27H22F2N2O3 — CID 58346992

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]ethanone

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]ethanone (PubChem CID 58346992) has the molecular formula C27H22F2N2O3 and a molecular weight of 460.48 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]ethanone
• PubChem CID: 58346992
• Molecular Formula: C27H22F2N2O3
• Molecular Weight: 460.48 g/mol
• Exact Mass: 460.16
• IUPAC Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]ethanone
• SMILES: Cc1cc2cc(-c3nc(CC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc3C)ccc2[nH]1
• InChI: InChI=1S/C27H22F2N2O3/c1-15-3-6-20(31-25(15)17-4-7-21-18(12-17)11-16(2)30-21)14-24(32)26(9-10-26)19-5-8-22-23(13-19)34-27(28,29)33-22/h3-8,11-13,30H,9-10,14H2,1-2H3
• InChIKey: ZXSZYWFBNHIVEU-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 64.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.48
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
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-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]ethanone?

The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]ethanone (CID 58346992) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]ethanone.

What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]ethanone?

The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]ethanone is Cc1cc2cc(-c3nc(CC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc3C)ccc2[nH]1.

What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]ethanone?

The InChIKey is ZXSZYWFBNHIVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O3/c1-15-3-6-20(31-25(15)17-4-7-21-18(12-17)11-16(2)30-21)14-24(32)26(9-10-26)19-5-8-22-23(13-19)34-27(28,29)33-22/h3-8,11-13,30H,9-10,14H2,1-2H3.

What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]ethanone?

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]ethanone has a molecular weight of 460.48 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 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-[5-methyl-6-(2-methyl-1H-indol-5-yl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58346992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).