2-(cyclopropylamino)-1-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethanone;ethyl 3-[cyclopropyl-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate

C55H54F6N4O6S2 — CID 159061343

About 2-(cyclopropylamino)-1-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethanone;ethyl 3-[cyclopropyl-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate

2-(cyclopropylamino)-1-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethanone;ethyl 3-[cyclopropyl-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate (PubChem CID 159061343) has the molecular formula C55H54F6N4O6S2 and a molecular weight of 1045.18 g/mol. Its IUPAC name is 2-(cyclopropylamino)-1-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethanone;ethyl 3-[cyclopropyl-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate.

Molecular Properties

• Compound Name: 2-(cyclopropylamino)-1-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethanone;ethyl 3-[cyclopropyl-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate
• PubChem CID: 159061343
• Molecular Formula: C55H54F6N4O6S2
• Molecular Weight: 1045.18 g/mol
• Exact Mass: 1044.34
• IUPAC Name: 2-(cyclopropylamino)-1-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethanone;ethyl 3-[cyclopropyl-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate
• SMILES: CCOC(=O)CCN(CC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21)C1CC1.O=C(CNC1CC1)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
• InChI: InChI=1S/C30H31F3N2O4S.C25H23F3N2O2S/c1-2-38-28(37)13-14-34(22-8-9-22)18-27(36)35-15-12-21-16-23(10-11-26(21)35)39-19-24-17-25(20-6-4-3-5-7-20)29(40-24)30(31,32)33;26-25(27,28)24-21(16-4-2-1-3-5-16)13-20(33-24)15-32-19-8-9-22-17(12-19)10-11-30(22)23(31)14-29-18-6-7-18/h3-7,10-11,16-17,22H,2,8-9,12-15,18-19H2,1H3;1-5,8-9,12-13,18,29H,6-7,10-11,14-15H2
• InChIKey: JYMUTKIRKWFJQY-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.18
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-1-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethanone;ethyl 3-[cyclopropyl-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate?

The IUPAC name of 2-(cyclopropylamino)-1-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethanone;ethyl 3-[cyclopropyl-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate (CID 159061343) is 2-(cyclopropylamino)-1-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethanone;ethyl 3-[cyclopropyl-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate.

What is the SMILES notation for 2-(cyclopropylamino)-1-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethanone;ethyl 3-[cyclopropyl-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate?

The canonical SMILES for 2-(cyclopropylamino)-1-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethanone;ethyl 3-[cyclopropyl-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate is CCOC(=O)CCN(CC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21)C1CC1.O=C(CNC1CC1)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.

What is the InChIKey of 2-(cyclopropylamino)-1-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethanone;ethyl 3-[cyclopropyl-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate?

The InChIKey is JYMUTKIRKWFJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O4S.C25H23F3N2O2S/c1-2-38-28(37)13-14-34(22-8-9-22)18-27(36)35-15-12-21-16-23(10-11-26(21)35)39-19-24-17-25(20-6-4-3-5-7-20)29(40-24)30(31,32)33;26-25(27,28)24-21(16-4-2-1-3-5-16)13-20(33-24)15-32-19-8-9-22-17(12-19)10-11-30(22)23(31)14-29-18-6-7-18/h3-7,10-11,16-17,22H,2,8-9,12-15,18-19H2,1H3;1-5,8-9,12-13,18,29H,6-7,10-11,14-15H2.

What are the key properties of 2-(cyclopropylamino)-1-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethanone;ethyl 3-[cyclopropyl-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate?

2-(cyclopropylamino)-1-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethanone;ethyl 3-[cyclopropyl-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate has a molecular weight of 1045.18 g/mol, XLogP of 11.97, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylamino)-1-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethanone;ethyl 3-[cyclopropyl-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate is sourced from PubChem (CID 159061343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).