2-[2-tert-butyl-1-(2-chloroethyl)-2,3-dihydroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]propanenitrile;methanol

C54H58ClF4N3O7 — CID 157357181

About 2-[2-tert-butyl-1-(2-chloroethyl)-2,3-dihydroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]propanenitrile;methanol

2-[2-tert-butyl-1-(2-chloroethyl)-2,3-dihydroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]propanenitrile;methanol (PubChem CID 157357181) has the molecular formula C54H58ClF4N3O7 and a molecular weight of 972.52 g/mol. Its IUPAC name is 2-[2-tert-butyl-1-(2-chloroethyl)-2,3-dihydroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]propanenitrile;methanol.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-1-(2-chloroethyl)-2,3-dihydroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]propanenitrile;methanol
• PubChem CID: 157357181
• Molecular Formula: C54H58ClF4N3O7
• Molecular Weight: 972.52 g/mol
• Exact Mass: 971.39
• IUPAC Name: 2-[2-tert-butyl-1-(2-chloroethyl)-2,3-dihydroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]propanenitrile;methanol
• SMILES: CC(C)(C)C1Cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2N1CCCl.CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CCC#N.CO
• InChI: InChI=1S/C27H26F2N2O3.C26H28ClF2NO3.CH4O/c1-25(2,3)23-15-18-13-17(5-7-20(18)31(23)12-4-11-30)14-24(32)26(9-10-26)19-6-8-21-22(16-19)34-27(28,29)33-21;1-24(2,3)22-14-17-12-16(4-6-19(17)30(22)11-10-27)13-23(31)25(8-9-25)18-5-7-20-21(15-18)33-26(28,29)32-20;1-2/h5-8,13,15-16H,4,9-10,12,14H2,1-3H3;4-7,12,15,22H,8-11,13-14H2,1-3H3;2H,1H3
• InChIKey: BIFMZFCUPMHAAF-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 123.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.52
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-1-(2-chloroethyl)-2,3-dihydroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]propanenitrile;methanol?

The IUPAC name of 2-[2-tert-butyl-1-(2-chloroethyl)-2,3-dihydroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]propanenitrile;methanol (CID 157357181) is 2-[2-tert-butyl-1-(2-chloroethyl)-2,3-dihydroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]propanenitrile;methanol.

What is the SMILES notation for 2-[2-tert-butyl-1-(2-chloroethyl)-2,3-dihydroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]propanenitrile;methanol?

The canonical SMILES for 2-[2-tert-butyl-1-(2-chloroethyl)-2,3-dihydroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]propanenitrile;methanol is CC(C)(C)C1Cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2N1CCCl.CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CCC#N.CO.

What is the InChIKey of 2-[2-tert-butyl-1-(2-chloroethyl)-2,3-dihydroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]propanenitrile;methanol?

The InChIKey is BIFMZFCUPMHAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O3.C26H28ClF2NO3.CH4O/c1-25(2,3)23-15-18-13-17(5-7-20(18)31(23)12-4-11-30)14-24(32)26(9-10-26)19-6-8-21-22(16-19)34-27(28,29)33-21;1-24(2,3)22-14-17-12-16(4-6-19(17)30(22)11-10-27)13-23(31)25(8-9-25)18-5-7-20-21(15-18)33-26(28,29)32-20;1-2/h5-8,13,15-16H,4,9-10,12,14H2,1-3H3;4-7,12,15,22H,8-11,13-14H2,1-3H3;2H,1H3.

What are the key properties of 2-[2-tert-butyl-1-(2-chloroethyl)-2,3-dihydroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]propanenitrile;methanol?

2-[2-tert-butyl-1-(2-chloroethyl)-2,3-dihydroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]propanenitrile;methanol has a molecular weight of 972.52 g/mol, XLogP of 11.49, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-1-(2-chloroethyl)-2,3-dihydroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]propanenitrile;methanol is sourced from PubChem (CID 157357181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).