tert-butyl N-[(2S)-1-oxo-1-[5-phenylmethoxy-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate

C27H32F3N3O5 — CID 131723066

About tert-butyl N-[(2S)-1-oxo-1-[5-phenylmethoxy-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-[5-phenylmethoxy-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate (PubChem CID 131723066) has the molecular formula C27H32F3N3O5 and a molecular weight of 535.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-[5-phenylmethoxy-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-oxo-1-[5-phenylmethoxy-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate
• PubChem CID: 131723066
• Molecular Formula: C27H32F3N3O5
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.23
• IUPAC Name: tert-butyl N-[(2S)-1-oxo-1-[5-phenylmethoxy-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate
• SMILES: CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2ccc(OCc3ccccc3)cc2CC1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C27H32F3N3O5/c1-5-20(32-25(36)38-26(2,3)4)24(35)33-21-12-11-19(37-15-17-9-7-6-8-10-17)13-18(21)14-22(33)23(34)31-16-27(28,29)30/h6-13,20,22H,5,14-16H2,1-4H3,(H,31,34)(H,32,36)/t20-,22?/m0/s1
• InChIKey: PJMLUEGTRFKJLR-AIBWNMTMSA-N
• XLogP: 4.51
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[5-phenylmethoxy-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[5-phenylmethoxy-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate (CID 131723066) is tert-butyl N-[(2S)-1-oxo-1-[5-phenylmethoxy-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-[5-phenylmethoxy-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-[5-phenylmethoxy-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2ccc(OCc3ccccc3)cc2CC1C(=O)NCC(F)(F)F.

What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-[5-phenylmethoxy-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate?

The InChIKey is PJMLUEGTRFKJLR-AIBWNMTMSA-N. The full InChI is InChI=1S/C27H32F3N3O5/c1-5-20(32-25(36)38-26(2,3)4)24(35)33-21-12-11-19(37-15-17-9-7-6-8-10-17)13-18(21)14-22(33)23(34)31-16-27(28,29)30/h6-13,20,22H,5,14-16H2,1-4H3,(H,31,34)(H,32,36)/t20-,22?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-oxo-1-[5-phenylmethoxy-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate?

tert-butyl N-[(2S)-1-oxo-1-[5-phenylmethoxy-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate has a molecular weight of 535.56 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-oxo-1-[5-phenylmethoxy-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 131723066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).