Tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)-2,3-dihydroindole-1-carboxylate

C27H32F3NO4S — CID 68253759

IUPACtert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)CC(C1CN(C2=C(C=CC=C12)CSC)C(=O)OC(C)(C)C)C3=CC=C(C=C3)C(F)(F)F
InChIInChI=1S/C27H32F3NO4S/c1-6-34-23(32)14-21(17-10-12-19(13-11-17)27(28,29)30)22-15-31(25(33)35-26(2,3)4)24-18(16-36-5)8-7-9-20(22)24/h7-13,21-22H,6,14-16H2,1-5H3
InChIKeyZRUMYRQFQKAVSN-UHFFFAOYSA-N
MW523.60 g/mol
LogP5.80
Rot. Bonds10

About Tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)-2,3-dihydroindole-1-carboxylate

Tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 68253759) has the molecular formula C27H32F3NO4S and a molecular weight of 523.60 g/mol. Its IUPAC name is tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)-2,3-dihydroindole-1-carboxylate
PubChem CID68253759
Molecular FormulaC27H32F3NO4S
Molecular Weight523.60 g/mol
Exact Mass523.20
IUPAC Nametert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)CC(C1CN(C2=C(C=CC=C12)CSC)C(=O)OC(C)(C)C)C3=CC=C(C=C3)C(F)(F)F
InChIInChI=1S/C27H32F3NO4S/c1-6-34-23(32)14-21(17-10-12-19(13-11-17)27(28,29)30)22-15-31(25(33)35-26(2,3)4)24-18(16-36-5)8-7-9-20(22)24/h7-13,21-22H,6,14-16H2,1-5H3
InChIKeyZRUMYRQFQKAVSN-UHFFFAOYSA-N
XLogP5.80
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity748

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of Tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)-2,3-dihydroindole-1-carboxylate (CID 68253759) is tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for Tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for Tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)-2,3-dihydroindole-1-carboxylate is CCOC(=O)CC(C1CN(C2=C(C=CC=C12)CSC)C(=O)OC(C)(C)C)C3=CC=C(C=C3)C(F)(F)F.
What is the InChIKey of Tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is ZRUMYRQFQKAVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3NO4S/c1-6-34-23(32)14-21(17-10-12-19(13-11-17)27(28,29)30)22-15-31(25(33)35-26(2,3)4)24-18(16-36-5)8-7-9-20(22)24/h7-13,21-22H,6,14-16H2,1-5H3.
What are the key properties of Tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)-2,3-dihydroindole-1-carboxylate?
Tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 523.60 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 68253759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).