5-[3-[5-[5-(difluoromethyl)pyrido[3,2-b]indol-7-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C40H35F2N5O6 — CID 165371359

IUPAC5-[3-[5-[5-(difluoromethyl)pyrido[3,2-b]indol-7-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(OCCCN4CCC5(CC4)Cc4cc(-c6ccc7c8ncccc8n(C(F)F)c7c6)ccc4O5)cc3C2=O)C(=O)N1
InChIInChI=1S/C40H35F2N5O6/c41-39(42)46-30-3-1-14-43-35(30)28-7-4-24(20-32(28)46)23-5-10-33-25(19-23)22-40(53-33)12-16-45(17-13-40)15-2-18-52-26-6-8-27-29(21-26)38(51)47(37(27)50)31-9-11-34(48)44-36(31)49/h1,3-8,10,14,19-21,31,39H,2,9,11-13,15-18,22H2,(H,44,48,49)
InChIKeyMTUBEMLDXHBVGF-UHFFFAOYSA-N
MW719.75 g/mol
LogP5.89
Rot. Bonds8

About 5-[3-[5-[5-(difluoromethyl)pyrido[3,2-b]indol-7-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[5-[5-(difluoromethyl)pyrido[3,2-b]indol-7-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 165371359) has the molecular formula C40H35F2N5O6 and a molecular weight of 719.75 g/mol. Its IUPAC name is 5-[3-[5-[5-(difluoromethyl)pyrido[3,2-b]indol-7-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[3-[5-[5-(difluoromethyl)pyrido[3,2-b]indol-7-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID165371359
Molecular FormulaC40H35F2N5O6
Molecular Weight719.75 g/mol
Exact Mass719.26
IUPAC Name5-[3-[5-[5-(difluoromethyl)pyrido[3,2-b]indol-7-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(OCCCN4CCC5(CC4)Cc4cc(-c6ccc7c8ncccc8n(C(F)F)c7c6)ccc4O5)cc3C2=O)C(=O)N1
InChIInChI=1S/C40H35F2N5O6/c41-39(42)46-30-3-1-14-43-35(30)28-7-4-24(20-32(28)46)23-5-10-33-25(19-23)22-40(53-33)12-16-45(17-13-40)15-2-18-52-26-6-8-27-29(21-26)38(51)47(37(27)50)31-9-11-34(48)44-36(31)49/h1,3-8,10,14,19-21,31,39H,2,9,11-13,15-18,22H2,(H,44,48,49)
InChIKeyMTUBEMLDXHBVGF-UHFFFAOYSA-N
XLogP5.89
TPSA123.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.75
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[3-[5-[5-(difluoromethyl)pyrido[3,2-b]indol-7-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propoxy]-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-[3-[5-[5-(difluoromethyl)pyrido[3,2-b]indol-7-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[3-[5-[5-(difluoromethyl)pyrido[3,2-b]indol-7-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 165371359) is 5-[3-[5-[5-(difluoromethyl)pyrido[3,2-b]indol-7-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[3-[5-[5-(difluoromethyl)pyrido[3,2-b]indol-7-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[3-[5-[5-(difluoromethyl)pyrido[3,2-b]indol-7-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(OCCCN4CCC5(CC4)Cc4cc(-c6ccc7c8ncccc8n(C(F)F)c7c6)ccc4O5)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[3-[5-[5-(difluoromethyl)pyrido[3,2-b]indol-7-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is MTUBEMLDXHBVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F2N5O6/c41-39(42)46-30-3-1-14-43-35(30)28-7-4-24(20-32(28)46)23-5-10-33-25(19-23)22-40(53-33)12-16-45(17-13-40)15-2-18-52-26-6-8-27-29(21-26)38(51)47(37(27)50)31-9-11-34(48)44-36(31)49/h1,3-8,10,14,19-21,31,39H,2,9,11-13,15-18,22H2,(H,44,48,49).
What are the key properties of 5-[3-[5-[5-(difluoromethyl)pyrido[3,2-b]indol-7-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[3-[5-[5-(difluoromethyl)pyrido[3,2-b]indol-7-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 719.75 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-[5-(difluoromethyl)pyrido[3,2-b]indol-7-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 165371359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).