N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide

C46H50F2N6O7S — CID 138629170

About N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide

N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide (PubChem CID 138629170) has the molecular formula C46H50F2N6O7S and a molecular weight of 869.00 g/mol. Its IUPAC name is N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide.

Molecular Properties

• Compound Name: N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide
• PubChem CID: 138629170
• Molecular Formula: C46H50F2N6O7S
• Molecular Weight: 869.00 g/mol
• Exact Mass: 868.34
• IUPAC Name: N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide
• SMILES: NC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCCC(=O)NC4=O)C5=O)ccc23)c1
• InChI: InChI=1S/C46H50F2N6O7S/c47-46(48)21-19-31(20-22-46)53-26-34(28-10-7-11-29(24-28)42(49)62)32-18-17-30(25-36(32)53)51-38(55)15-5-3-1-2-4-6-23-50-40(57)27-61-37-14-8-12-33-41(37)45(60)54(44(33)59)35-13-9-16-39(56)52-43(35)58/h7-8,10-12,14,17-18,24-26,31,35H,1-6,9,13,15-16,19-23,27H2,(H2,49,62)(H,50,57)(H,51,55)(H,52,56,58)
• InChIKey: LJBYTPHFWUOCNM-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 181.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.00
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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]-9-[[2-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide?

The IUPAC name of N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide (CID 138629170) is N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide.

What is the SMILES notation for N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide?

The canonical SMILES for N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide is NC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCCC(=O)NC4=O)C5=O)ccc23)c1.

What is the InChIKey of N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide?

The InChIKey is LJBYTPHFWUOCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50F2N6O7S/c47-46(48)21-19-31(20-22-46)53-26-34(28-10-7-11-29(24-28)42(49)62)32-18-17-30(25-36(32)53)51-38(55)15-5-3-1-2-4-6-23-50-40(57)27-61-37-14-8-12-33-41(37)45(60)54(44(33)59)35-13-9-16-39(56)52-43(35)58/h7-8,10-12,14,17-18,24-26,31,35H,1-6,9,13,15-16,19-23,27H2,(H2,49,62)(H,50,57)(H,51,55)(H,52,56,58).

What are the key properties of N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide?

N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide has a molecular weight of 869.00 g/mol, XLogP of 7.35, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide is sourced from PubChem (CID 138629170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).