tert-butyl 2-(7-ethenyl-3-ethylsulfanyl-7,8-dihydroquinolin-2-yl)-3-(hydroxymethyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate

C27H28F3N3O3S — CID 167158034

IUPACtert-butyl 2-(7-ethenyl-3-ethylsulfanyl-7,8-dihydroquinolin-2-yl)-3-(hydroxymethyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESC=CC1C=Cc2cc(SCC)c(-c3c(CO)c4ncc(C(F)(F)F)cc4n3C(=O)OC(C)(C)C)nc2C1
InChIInChI=1S/C27H28F3N3O3S/c1-6-15-8-9-16-11-21(37-7-2)23(32-19(16)10-15)24-18(14-34)22-20(12-17(13-31-22)27(28,29)30)33(24)25(35)36-26(3,4)5/h6,8-9,11-13,15,34H,1,7,10,14H2,2-5H3
InChIKeyJQFGVULSUBOXHD-UHFFFAOYSA-N
MW531.60 g/mol
LogP6.88
Rot. Bonds5

About tert-butyl 2-(7-ethenyl-3-ethylsulfanyl-7,8-dihydroquinolin-2-yl)-3-(hydroxymethyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 2-(7-ethenyl-3-ethylsulfanyl-7,8-dihydroquinolin-2-yl)-3-(hydroxymethyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 167158034) has the molecular formula C27H28F3N3O3S and a molecular weight of 531.60 g/mol. Its IUPAC name is tert-butyl 2-(7-ethenyl-3-ethylsulfanyl-7,8-dihydroquinolin-2-yl)-3-(hydroxymethyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(7-ethenyl-3-ethylsulfanyl-7,8-dihydroquinolin-2-yl)-3-(hydroxymethyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID167158034
Molecular FormulaC27H28F3N3O3S
Molecular Weight531.60 g/mol
Exact Mass531.18
IUPAC Nametert-butyl 2-(7-ethenyl-3-ethylsulfanyl-7,8-dihydroquinolin-2-yl)-3-(hydroxymethyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESC=CC1C=Cc2cc(SCC)c(-c3c(CO)c4ncc(C(F)(F)F)cc4n3C(=O)OC(C)(C)C)nc2C1
InChIInChI=1S/C27H28F3N3O3S/c1-6-15-8-9-16-11-21(37-7-2)23(32-19(16)10-15)24-18(14-34)22-20(12-17(13-31-22)27(28,29)30)33(24)25(35)36-26(3,4)5/h6,8-9,11-13,15,34H,1,7,10,14H2,2-5H3
InChIKeyJQFGVULSUBOXHD-UHFFFAOYSA-N
XLogP6.88
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(7-ethenyl-3-ethylsulfanyl-7,8-dihydroquinolin-2-yl)-3-(hydroxymethyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-(7-ethenyl-3-ethylsulfanyl-7,8-dihydroquinolin-2-yl)-3-(hydroxymethyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate (CID 167158034) is tert-butyl 2-(7-ethenyl-3-ethylsulfanyl-7,8-dihydroquinolin-2-yl)-3-(hydroxymethyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(7-ethenyl-3-ethylsulfanyl-7,8-dihydroquinolin-2-yl)-3-(hydroxymethyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(7-ethenyl-3-ethylsulfanyl-7,8-dihydroquinolin-2-yl)-3-(hydroxymethyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate is C=CC1C=Cc2cc(SCC)c(-c3c(CO)c4ncc(C(F)(F)F)cc4n3C(=O)OC(C)(C)C)nc2C1.
What is the InChIKey of tert-butyl 2-(7-ethenyl-3-ethylsulfanyl-7,8-dihydroquinolin-2-yl)-3-(hydroxymethyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is JQFGVULSUBOXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O3S/c1-6-15-8-9-16-11-21(37-7-2)23(32-19(16)10-15)24-18(14-34)22-20(12-17(13-31-22)27(28,29)30)33(24)25(35)36-26(3,4)5/h6,8-9,11-13,15,34H,1,7,10,14H2,2-5H3.
What are the key properties of tert-butyl 2-(7-ethenyl-3-ethylsulfanyl-7,8-dihydroquinolin-2-yl)-3-(hydroxymethyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 2-(7-ethenyl-3-ethylsulfanyl-7,8-dihydroquinolin-2-yl)-3-(hydroxymethyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 531.60 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7-ethenyl-3-ethylsulfanyl-7,8-dihydroquinolin-2-yl)-3-(hydroxymethyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 167158034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).