N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-8-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-oxopropyl]amino]octanamide

C45H48F2N6O7S — CID 138629719

About N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-8-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-oxopropyl]amino]octanamide

N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-8-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-oxopropyl]amino]octanamide (PubChem CID 138629719) has the molecular formula C45H48F2N6O7S and a molecular weight of 854.98 g/mol. Its IUPAC name is N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-8-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-oxopropyl]amino]octanamide.

Molecular Properties

• Compound Name: N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-8-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-oxopropyl]amino]octanamide
• PubChem CID: 138629719
• Molecular Formula: C45H48F2N6O7S
• Molecular Weight: 854.98 g/mol
• Exact Mass: 854.33
• IUPAC Name: N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-8-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-oxopropyl]amino]octanamide
• SMILES: NC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCCCCCCNCC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)ccc23)c1
• InChI: InChI=1S/C45H48F2N6O7S/c46-45(47)19-17-30(18-20-45)52-25-34(27-8-6-9-28(22-27)41(48)61)32-14-13-29(23-36(32)52)50-38(55)12-4-2-1-3-5-21-49-24-31(54)26-60-37-11-7-10-33-40(37)44(59)53(43(33)58)35-15-16-39(56)51-42(35)57/h6-11,13-14,22-23,25,30,35,49H,1-5,12,15-21,24,26H2,(H2,48,61)(H,50,55)(H,51,56,57)
• InChIKey: KFCSBXWPFZIVRB-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 181.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.98
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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]-8-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-oxopropyl]amino]octanamide?

The IUPAC name of N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-8-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-oxopropyl]amino]octanamide (CID 138629719) is N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-8-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-oxopropyl]amino]octanamide.

What is the SMILES notation for N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-8-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-oxopropyl]amino]octanamide?

The canonical SMILES for N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-8-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-oxopropyl]amino]octanamide is NC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCCCCCCNCC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)ccc23)c1.

What is the InChIKey of N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-8-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-oxopropyl]amino]octanamide?

The InChIKey is KFCSBXWPFZIVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F2N6O7S/c46-45(47)19-17-30(18-20-45)52-25-34(27-8-6-9-28(22-27)41(48)61)32-14-13-29(23-36(32)52)50-38(55)12-4-2-1-3-5-21-49-24-31(54)26-60-37-11-7-10-33-40(37)44(59)53(43(33)58)35-15-16-39(56)51-42(35)57/h6-11,13-14,22-23,25,30,35,49H,1-5,12,15-21,24,26H2,(H2,48,61)(H,50,55)(H,51,56,57).

What are the key properties of N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-8-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-oxopropyl]amino]octanamide?

N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-8-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-oxopropyl]amino]octanamide has a molecular weight of 854.98 g/mol, XLogP of 6.61, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-8-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-oxopropyl]amino]octanamide is sourced from PubChem (CID 138629719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).