tert-butyl 5-[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-phenyl-3-sulfanylhepta-3,5-dienyl]-2,3-dihydroindole-1-carboxylate

C27H30F3NO2S — CID 143575625

About tert-butyl 5-[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-phenyl-3-sulfanylhepta-3,5-dienyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 5-[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-phenyl-3-sulfanylhepta-3,5-dienyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 143575625) has the molecular formula C27H30F3NO2S and a molecular weight of 489.60 g/mol. Its IUPAC name is tert-butyl 5-[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-phenyl-3-sulfanylhepta-3,5-dienyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-phenyl-3-sulfanylhepta-3,5-dienyl]-2,3-dihydroindole-1-carboxylate
• PubChem CID: 143575625
• Molecular Formula: C27H30F3NO2S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.19
• IUPAC Name: tert-butyl 5-[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-phenyl-3-sulfanylhepta-3,5-dienyl]-2,3-dihydroindole-1-carboxylate
• SMILES: C/C(=C(\C=C(/S)CCc1ccc2c(c1)CCN2C(=O)OC(C)(C)C)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C27H30F3NO2S/c1-18(27(28,29)30)23(20-8-6-5-7-9-20)17-22(34)12-10-19-11-13-24-21(16-19)14-15-31(24)25(32)33-26(2,3)4/h5-9,11,13,16-17,34H,10,12,14-15H2,1-4H3/b22-17-,23-18-
• InChIKey: QPAIAIXOZGZFKR-JUKYZOBSSA-N
• XLogP: 7.77
• TPSA: 29.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-phenyl-3-sulfanylhepta-3,5-dienyl]-2,3-dihydroindole-1-carboxylate?

The IUPAC name of tert-butyl 5-[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-phenyl-3-sulfanylhepta-3,5-dienyl]-2,3-dihydroindole-1-carboxylate (CID 143575625) is tert-butyl 5-[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-phenyl-3-sulfanylhepta-3,5-dienyl]-2,3-dihydroindole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-phenyl-3-sulfanylhepta-3,5-dienyl]-2,3-dihydroindole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-phenyl-3-sulfanylhepta-3,5-dienyl]-2,3-dihydroindole-1-carboxylate is C/C(=C(\C=C(/S)CCc1ccc2c(c1)CCN2C(=O)OC(C)(C)C)c1ccccc1)C(F)(F)F.

What is the InChIKey of tert-butyl 5-[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-phenyl-3-sulfanylhepta-3,5-dienyl]-2,3-dihydroindole-1-carboxylate?

The InChIKey is QPAIAIXOZGZFKR-JUKYZOBSSA-N. The full InChI is InChI=1S/C27H30F3NO2S/c1-18(27(28,29)30)23(20-8-6-5-7-9-20)17-22(34)12-10-19-11-13-24-21(16-19)14-15-31(24)25(32)33-26(2,3)4/h5-9,11,13,16-17,34H,10,12,14-15H2,1-4H3/b22-17-,23-18-.

What are the key properties of tert-butyl 5-[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-phenyl-3-sulfanylhepta-3,5-dienyl]-2,3-dihydroindole-1-carboxylate?

tert-butyl 5-[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-phenyl-3-sulfanylhepta-3,5-dienyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 489.60 g/mol, XLogP of 7.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-phenyl-3-sulfanylhepta-3,5-dienyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 143575625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).