2-[3-[(3-acetylcyclobutyl)amino]-5-methoxyanilino]-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone

C30H29ClF3N3O4 — CID 167610813

About 2-[3-[(3-acetylcyclobutyl)amino]-5-methoxyanilino]-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone

2-[3-[(3-acetylcyclobutyl)amino]-5-methoxyanilino]-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 167610813) has the molecular formula C30H29ClF3N3O4 and a molecular weight of 588.03 g/mol. Its IUPAC name is 2-[3-[(3-acetylcyclobutyl)amino]-5-methoxyanilino]-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[(3-acetylcyclobutyl)amino]-5-methoxyanilino]-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 167610813
• Molecular Formula: C30H29ClF3N3O4
• Molecular Weight: 588.03 g/mol
• Exact Mass: 587.18
• IUPAC Name: 2-[3-[(3-acetylcyclobutyl)amino]-5-methoxyanilino]-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
• SMILES: COc1cc(NC2CC(C(C)=O)C2)cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C30H29ClF3N3O4/c1-17(38)20-11-22(12-20)35-23-13-24(15-26(14-23)40-2)36-28(19-3-6-21(31)7-4-19)29(39)37-10-9-18-5-8-25(16-27(18)37)41-30(32,33)34/h3-8,13-16,20,22,28,35-36H,9-12H2,1-2H3
• InChIKey: LACYDRUZFUHDJD-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.03
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-acetylcyclobutyl)amino]-5-methoxyanilino]-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone?

The IUPAC name of 2-[3-[(3-acetylcyclobutyl)amino]-5-methoxyanilino]-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone (CID 167610813) is 2-[3-[(3-acetylcyclobutyl)amino]-5-methoxyanilino]-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone.

What is the SMILES notation for 2-[3-[(3-acetylcyclobutyl)amino]-5-methoxyanilino]-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone?

The canonical SMILES for 2-[3-[(3-acetylcyclobutyl)amino]-5-methoxyanilino]-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone is COc1cc(NC2CC(C(C)=O)C2)cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)c1.

What is the InChIKey of 2-[3-[(3-acetylcyclobutyl)amino]-5-methoxyanilino]-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is LACYDRUZFUHDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N3O4/c1-17(38)20-11-22(12-20)35-23-13-24(15-26(14-23)40-2)36-28(19-3-6-21(31)7-4-19)29(39)37-10-9-18-5-8-25(16-27(18)37)41-30(32,33)34/h3-8,13-16,20,22,28,35-36H,9-12H2,1-2H3.

What are the key properties of 2-[3-[(3-acetylcyclobutyl)amino]-5-methoxyanilino]-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone?

2-[3-[(3-acetylcyclobutyl)amino]-5-methoxyanilino]-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 588.03 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3-acetylcyclobutyl)amino]-5-methoxyanilino]-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 167610813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).