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

C43H45F2N5O7 — CID 134481406

IUPAC5-[6-[5-[2,2-difluoro-2-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]ethoxy]pentoxy]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(C(F)(F)COCCCCCOCCCCCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)nc3)cc21
InChIInChI=1S/C43H45F2N5O7/c1-49-35-17-18-46-26-34(35)31-12-9-28(23-37(31)49)29-10-15-38(47-25-29)43(44,45)27-56-21-7-4-6-20-55-19-5-2-3-8-22-57-30-11-13-32-33(24-30)42(54)50(41(32)53)36-14-16-39(51)48-40(36)52/h9-13,15,17-18,23-26,36H,2-8,14,16,19-22,27H2,1H3,(H,48,51,52)
InChIKeyJTOIMQJVGOJKQP-UHFFFAOYSA-N
MW781.86 g/mol
LogP7.12
Rot. Bonds19

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

5-[6-[5-[2,2-difluoro-2-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]ethoxy]pentoxy]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 134481406) has the molecular formula C43H45F2N5O7 and a molecular weight of 781.86 g/mol. Its IUPAC name is 5-[6-[5-[2,2-difluoro-2-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]ethoxy]pentoxy]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[6-[5-[2,2-difluoro-2-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]ethoxy]pentoxy]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID134481406
Molecular FormulaC43H45F2N5O7
Molecular Weight781.86 g/mol
Exact Mass781.33
IUPAC Name5-[6-[5-[2,2-difluoro-2-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]ethoxy]pentoxy]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(C(F)(F)COCCCCCOCCCCCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)nc3)cc21
InChIInChI=1S/C43H45F2N5O7/c1-49-35-17-18-46-26-34(35)31-12-9-28(23-37(31)49)29-10-15-38(47-25-29)43(44,45)27-56-21-7-4-6-20-55-19-5-2-3-8-22-57-30-11-13-32-33(24-30)42(54)50(41(32)53)36-14-16-39(51)48-40(36)52/h9-13,15,17-18,23-26,36H,2-8,14,16,19-22,27H2,1H3,(H,48,51,52)
InChIKeyJTOIMQJVGOJKQP-UHFFFAOYSA-N
XLogP7.12
TPSA141.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.86
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

Analyze 5-[6-[5-[2,2-difluoro-2-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]ethoxy]pentoxy]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[5-[2,2-difluoro-2-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]ethoxy]pentoxy]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[6-[5-[2,2-difluoro-2-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]ethoxy]pentoxy]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 134481406) is 5-[6-[5-[2,2-difluoro-2-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]ethoxy]pentoxy]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[6-[5-[2,2-difluoro-2-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]ethoxy]pentoxy]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[6-[5-[2,2-difluoro-2-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]ethoxy]pentoxy]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3ccc(C(F)(F)COCCCCCOCCCCCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)nc3)cc21.
What is the InChIKey of 5-[6-[5-[2,2-difluoro-2-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]ethoxy]pentoxy]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is JTOIMQJVGOJKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F2N5O7/c1-49-35-17-18-46-26-34(35)31-12-9-28(23-37(31)49)29-10-15-38(47-25-29)43(44,45)27-56-21-7-4-6-20-55-19-5-2-3-8-22-57-30-11-13-32-33(24-30)42(54)50(41(32)53)36-14-16-39(51)48-40(36)52/h9-13,15,17-18,23-26,36H,2-8,14,16,19-22,27H2,1H3,(H,48,51,52).
What are the key properties of 5-[6-[5-[2,2-difluoro-2-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]ethoxy]pentoxy]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[6-[5-[2,2-difluoro-2-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]ethoxy]pentoxy]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 781.86 g/mol, XLogP of 7.12, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[5-[2,2-difluoro-2-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]ethoxy]pentoxy]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 134481406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).