N'-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethyl]nonanediamide

C45H50F2N6O6S — CID 138630190

About N'-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethyl]nonanediamide

N'-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethyl]nonanediamide (PubChem CID 138630190) has the molecular formula C45H50F2N6O6S and a molecular weight of 840.99 g/mol. Its IUPAC name is N'-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethyl]nonanediamide.

Molecular Properties

• Compound Name: N'-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethyl]nonanediamide
• PubChem CID: 138630190
• Molecular Formula: C45H50F2N6O6S
• Molecular Weight: 840.99 g/mol
• Exact Mass: 840.35
• IUPAC Name: N'-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethyl]nonanediamide
• SMILES: NC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCCCCCCC(=O)NCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)ccc23)c1
• InChI: InChI=1S/C45H50F2N6O6S/c46-45(47)20-18-31(19-21-45)52-26-34(28-8-6-9-29(24-28)42(48)60)32-15-14-30(25-37(32)52)50-40(55)13-5-3-1-2-4-12-39(54)49-22-23-59-38-11-7-10-33-35(38)27-53(44(33)58)36-16-17-41(56)51-43(36)57/h6-11,14-15,24-26,31,36H,1-5,12-13,16-23,27H2,(H2,48,60)(H,49,54)(H,50,55)(H,51,56,57)
• InChIKey: QTBZHTUEFQGUKG-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 164.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.99
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethyl]nonanediamide?

The IUPAC name of N'-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethyl]nonanediamide (CID 138630190) is N'-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethyl]nonanediamide.

What is the SMILES notation for N'-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethyl]nonanediamide?

The canonical SMILES for N'-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethyl]nonanediamide is NC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCCCCCCC(=O)NCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)ccc23)c1.

What is the InChIKey of N'-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethyl]nonanediamide?

The InChIKey is QTBZHTUEFQGUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50F2N6O6S/c46-45(47)20-18-31(19-21-45)52-26-34(28-8-6-9-29(24-28)42(48)60)32-15-14-30(25-37(32)52)50-40(55)13-5-3-1-2-4-12-39(54)49-22-23-59-38-11-7-10-33-35(38)27-53(44(33)58)36-16-17-41(56)51-43(36)57/h6-11,14-15,24-26,31,36H,1-5,12-13,16-23,27H2,(H2,48,60)(H,49,54)(H,50,55)(H,51,56,57).

What are the key properties of N'-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethyl]nonanediamide?

N'-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethyl]nonanediamide has a molecular weight of 840.99 g/mol, XLogP of 7.32, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethyl]nonanediamide is sourced from PubChem (CID 138630190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).