2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione

C41H40F3N5O10 — CID 134481538

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3cnc(OCCOCCOCCOCCOCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C41H40F3N5O10/c1-48-33-8-9-45-24-31(33)28-4-2-25(21-35(28)48)26-20-32(41(42,43)44)38(46-23-26)59-19-17-57-15-13-55-11-10-54-12-14-56-16-18-58-27-3-5-29-30(22-27)40(53)49(39(29)52)34-6-7-36(50)47-37(34)51/h2-5,8-9,20-24,34H,6-7,10-19H2,1H3,(H,47,50,51)
InChIKeyGKMLGWJWJMAWKR-UHFFFAOYSA-N
MW819.79 g/mol
LogP4.73
Rot. Bonds19

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione (PubChem CID 134481538) has the molecular formula C41H40F3N5O10 and a molecular weight of 819.79 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
PubChem CID134481538
Molecular FormulaC41H40F3N5O10
Molecular Weight819.79 g/mol
Exact Mass819.27
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3cnc(OCCOCCOCCOCCOCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C41H40F3N5O10/c1-48-33-8-9-45-24-31(33)28-4-2-25(21-35(28)48)26-20-32(41(42,43)44)38(46-23-26)59-19-17-57-15-13-55-11-10-54-12-14-56-16-18-58-27-3-5-29-30(22-27)40(53)49(39(29)52)34-6-7-36(50)47-37(34)51/h2-5,8-9,20-24,34H,6-7,10-19H2,1H3,(H,47,50,51)
InChIKeyGKMLGWJWJMAWKR-UHFFFAOYSA-N
XLogP4.73
TPSA169.64 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.79
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione (CID 134481538) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3cnc(OCCOCCOCCOCCOCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?
The InChIKey is GKMLGWJWJMAWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F3N5O10/c1-48-33-8-9-45-24-31(33)28-4-2-25(21-35(28)48)26-20-32(41(42,43)44)38(46-23-26)59-19-17-57-15-13-55-11-10-54-12-14-56-16-18-58-27-3-5-29-30(22-27)40(53)49(39(29)52)34-6-7-36(50)47-37(34)51/h2-5,8-9,20-24,34H,6-7,10-19H2,1H3,(H,47,50,51).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione has a molecular weight of 819.79 g/mol, XLogP of 4.73, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 134481538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).