(2,5-dioxopyrrolidin-1-yl) 6-[4,5,6,7-tetrafluoro-3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(4-sulfanylbutyl)indol-1-yl]hexanoate

C36H38F4N3O4S+ — CID 89140875

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[4,5,6,7-tetrafluoro-3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(4-sulfanylbutyl)indol-1-yl]hexanoate
SMILESC[n+]1ccc(C=CC=C2N(CCCCCC(=O)ON3C(=O)CCC3=O)c3c(F)c(F)c(F)c(F)c3C2(C)CCCCS)c2ccccc21
InChIInChI=1S/C36H37F4N3O4S/c1-36(19-7-9-22-48)26(14-10-11-23-18-21-41(2)25-13-6-5-12-24(23)25)42(35-30(36)31(37)32(38)33(39)34(35)40)20-8-3-4-15-29(46)47-43-27(44)16-17-28(43)45/h5-6,10-14,18,21H,3-4,7-9,15-17,19-20,22H2,1-2H3/p+1
InChIKeyCVLOKBPZCGLXEM-UHFFFAOYSA-O
MW684.78 g/mol
LogP7.16
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) 6-[4,5,6,7-tetrafluoro-3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(4-sulfanylbutyl)indol-1-yl]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[4,5,6,7-tetrafluoro-3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(4-sulfanylbutyl)indol-1-yl]hexanoate (PubChem CID 89140875) has the molecular formula C36H38F4N3O4S+ and a molecular weight of 684.78 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[4,5,6,7-tetrafluoro-3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(4-sulfanylbutyl)indol-1-yl]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[4,5,6,7-tetrafluoro-3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(4-sulfanylbutyl)indol-1-yl]hexanoate
PubChem CID89140875
Molecular FormulaC36H38F4N3O4S+
Molecular Weight684.78 g/mol
Exact Mass684.25
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[4,5,6,7-tetrafluoro-3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(4-sulfanylbutyl)indol-1-yl]hexanoate
SMILESC[n+]1ccc(C=CC=C2N(CCCCCC(=O)ON3C(=O)CCC3=O)c3c(F)c(F)c(F)c(F)c3C2(C)CCCCS)c2ccccc21
InChIInChI=1S/C36H37F4N3O4S/c1-36(19-7-9-22-48)26(14-10-11-23-18-21-41(2)25-13-6-5-12-24(23)25)42(35-30(36)31(37)32(38)33(39)34(35)40)20-8-3-4-15-29(46)47-43-27(44)16-17-28(43)45/h5-6,10-14,18,21H,3-4,7-9,15-17,19-20,22H2,1-2H3/p+1
InChIKeyCVLOKBPZCGLXEM-UHFFFAOYSA-O
XLogP7.16
TPSA70.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.78
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[4,5,6,7-tetrafluoro-3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(4-sulfanylbutyl)indol-1-yl]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[4,5,6,7-tetrafluoro-3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(4-sulfanylbutyl)indol-1-yl]hexanoate (CID 89140875) is (2,5-dioxopyrrolidin-1-yl) 6-[4,5,6,7-tetrafluoro-3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(4-sulfanylbutyl)indol-1-yl]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[4,5,6,7-tetrafluoro-3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(4-sulfanylbutyl)indol-1-yl]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[4,5,6,7-tetrafluoro-3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(4-sulfanylbutyl)indol-1-yl]hexanoate is C[n+]1ccc(C=CC=C2N(CCCCCC(=O)ON3C(=O)CCC3=O)c3c(F)c(F)c(F)c(F)c3C2(C)CCCCS)c2ccccc21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[4,5,6,7-tetrafluoro-3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(4-sulfanylbutyl)indol-1-yl]hexanoate?
The InChIKey is CVLOKBPZCGLXEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H37F4N3O4S/c1-36(19-7-9-22-48)26(14-10-11-23-18-21-41(2)25-13-6-5-12-24(23)25)42(35-30(36)31(37)32(38)33(39)34(35)40)20-8-3-4-15-29(46)47-43-27(44)16-17-28(43)45/h5-6,10-14,18,21H,3-4,7-9,15-17,19-20,22H2,1-2H3/p+1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[4,5,6,7-tetrafluoro-3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(4-sulfanylbutyl)indol-1-yl]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[4,5,6,7-tetrafluoro-3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(4-sulfanylbutyl)indol-1-yl]hexanoate has a molecular weight of 684.78 g/mol, XLogP of 7.16, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[4,5,6,7-tetrafluoro-3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(4-sulfanylbutyl)indol-1-yl]hexanoate is sourced from PubChem (CID 89140875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).