2-(1-acetyl-2-tert-butylindol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-deuteriooxolane;fluoromethane;methane

C57H71FN2O8 — CID 159657857

About 2-(1-acetyl-2-tert-butylindol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-deuteriooxolane;fluoromethane;methane

2-(1-acetyl-2-tert-butylindol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-deuteriooxolane;fluoromethane;methane (PubChem CID 159657857) has the molecular formula C57H71FN2O8 and a molecular weight of 932.21 g/mol. Its IUPAC name is 2-(1-acetyl-2-tert-butylindol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-deuteriooxolane;fluoromethane;methane.

Molecular Properties

• Compound Name: 2-(1-acetyl-2-tert-butylindol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-deuteriooxolane;fluoromethane;methane
• PubChem CID: 159657857
• Molecular Formula: C57H71FN2O8
• Molecular Weight: 932.21 g/mol
• Exact Mass: 931.53
• IUPAC Name: 2-(1-acetyl-2-tert-butylindol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-deuteriooxolane;fluoromethane;methane
• SMILES: C.C.CC(=O)n1c(C(C)(C)C)cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc21.CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.CF.[2H]C1CCCO1
• InChI: InChI=1S/C26H27NO4.C24H25NO3.C4H8O.CH3F.2CH4/c1-16(28)27-20-7-5-17(11-18(20)13-23(27)25(2,3)4)12-24(29)26(9-10-26)19-6-8-21-22(14-19)31-15-30-21;1-23(2,3)21-12-16-10-15(4-6-18(16)25-21)11-22(26)24(8-9-24)17-5-7-19-20(13-17)28-14-27-19;1-2-4-5-3-1;1-2;;/h5-8,11,13-14H,9-10,12,15H2,1-4H3;4-7,10,12-13,25H,8-9,11,14H2,1-3H3;1-4H2;1H3;2*1H4/i;;3D
• InChIKey: MSKFWONDJNKKNJ-UHUILSNCSA-N
• XLogP: 12.86
• TPSA: 118.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.21
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyl-2-tert-butylindol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-deuteriooxolane;fluoromethane;methane?

The IUPAC name of 2-(1-acetyl-2-tert-butylindol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-deuteriooxolane;fluoromethane;methane (CID 159657857) is 2-(1-acetyl-2-tert-butylindol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-deuteriooxolane;fluoromethane;methane.

What is the SMILES notation for 2-(1-acetyl-2-tert-butylindol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-deuteriooxolane;fluoromethane;methane?

The canonical SMILES for 2-(1-acetyl-2-tert-butylindol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-deuteriooxolane;fluoromethane;methane is C.C.CC(=O)n1c(C(C)(C)C)cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc21.CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.CF.[2H]C1CCCO1.

What is the InChIKey of 2-(1-acetyl-2-tert-butylindol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-deuteriooxolane;fluoromethane;methane?

The InChIKey is MSKFWONDJNKKNJ-UHUILSNCSA-N. The full InChI is InChI=1S/C26H27NO4.C24H25NO3.C4H8O.CH3F.2CH4/c1-16(28)27-20-7-5-17(11-18(20)13-23(27)25(2,3)4)12-24(29)26(9-10-26)19-6-8-21-22(14-19)31-15-30-21;1-23(2,3)21-12-16-10-15(4-6-18(16)25-21)11-22(26)24(8-9-24)17-5-7-19-20(13-17)28-14-27-19;1-2-4-5-3-1;1-2;;/h5-8,11,13-14H,9-10,12,15H2,1-4H3;4-7,10,12-13,25H,8-9,11,14H2,1-3H3;1-4H2;1H3;2*1H4/i;;3D;;;.

What are the key properties of 2-(1-acetyl-2-tert-butylindol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-deuteriooxolane;fluoromethane;methane?

2-(1-acetyl-2-tert-butylindol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-deuteriooxolane;fluoromethane;methane has a molecular weight of 932.21 g/mol, XLogP of 12.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-acetyl-2-tert-butylindol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-deuteriooxolane;fluoromethane;methane is sourced from PubChem (CID 159657857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).