2-[5-acetamido-1-[[4-chloro-3-[4-[[2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetyl]amino]-6-methoxy-3-pyridinyl]phenyl]methyl]-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide

C51H40Cl2F3N7O8 — CID 123620714

About 2-[5-acetamido-1-[[4-chloro-3-[4-[[2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetyl]amino]-6-methoxy-3-pyridinyl]phenyl]methyl]-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide

2-[5-acetamido-1-[[4-chloro-3-[4-[[2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetyl]amino]-6-methoxy-3-pyridinyl]phenyl]methyl]-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide (PubChem CID 123620714) has the molecular formula C51H40Cl2F3N7O8 and a molecular weight of 1006.82 g/mol. Its IUPAC name is 2-[5-acetamido-1-[[4-chloro-3-[4-[[2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetyl]amino]-6-methoxy-3-pyridinyl]phenyl]methyl]-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[5-acetamido-1-[[4-chloro-3-[4-[[2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetyl]amino]-6-methoxy-3-pyridinyl]phenyl]methyl]-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
• PubChem CID: 123620714
• Molecular Formula: C51H40Cl2F3N7O8
• Molecular Weight: 1006.82 g/mol
• Exact Mass: 1005.23
• IUPAC Name: 2-[5-acetamido-1-[[4-chloro-3-[4-[[2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetyl]amino]-6-methoxy-3-pyridinyl]phenyl]methyl]-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
• SMILES: COc1cc(NC(=O)C(=O)c2c(C)n(Cc3ccc(Cl)c(-c4cnc(OC)cc4NC(=O)C(=O)c4c(C)n(Cc5ccc(Cl)cc5)c5ccc(OC(F)(F)F)cc45)c3)c3ccc(NC(C)=O)cc23)ccn1
• InChI: InChI=1S/C51H40Cl2F3N7O8/c1-26-45(47(65)49(67)60-33-16-17-57-43(20-33)69-4)36-19-32(59-28(3)64)11-14-41(36)63(26)25-30-8-13-39(53)35(18-30)38-23-58-44(70-5)22-40(38)61-50(68)48(66)46-27(2)62(24-29-6-9-31(52)10-7-29)42-15-12-34(21-37(42)46)71-51(54,55)56/h6-23H,24-25H2,1-5H3,(H,59,64)(H,57,60,67)(H,58,61,68)
• InChIKey: CFPURCQSKFIFMT-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 184.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.82
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-acetamido-1-[[4-chloro-3-[4-[[2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetyl]amino]-6-methoxy-3-pyridinyl]phenyl]methyl]-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?

The IUPAC name of 2-[5-acetamido-1-[[4-chloro-3-[4-[[2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetyl]amino]-6-methoxy-3-pyridinyl]phenyl]methyl]-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide (CID 123620714) is 2-[5-acetamido-1-[[4-chloro-3-[4-[[2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetyl]amino]-6-methoxy-3-pyridinyl]phenyl]methyl]-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide.

What is the SMILES notation for 2-[5-acetamido-1-[[4-chloro-3-[4-[[2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetyl]amino]-6-methoxy-3-pyridinyl]phenyl]methyl]-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?

The canonical SMILES for 2-[5-acetamido-1-[[4-chloro-3-[4-[[2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetyl]amino]-6-methoxy-3-pyridinyl]phenyl]methyl]-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide is COc1cc(NC(=O)C(=O)c2c(C)n(Cc3ccc(Cl)c(-c4cnc(OC)cc4NC(=O)C(=O)c4c(C)n(Cc5ccc(Cl)cc5)c5ccc(OC(F)(F)F)cc45)c3)c3ccc(NC(C)=O)cc23)ccn1.

What is the InChIKey of 2-[5-acetamido-1-[[4-chloro-3-[4-[[2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetyl]amino]-6-methoxy-3-pyridinyl]phenyl]methyl]-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?

The InChIKey is CFPURCQSKFIFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40Cl2F3N7O8/c1-26-45(47(65)49(67)60-33-16-17-57-43(20-33)69-4)36-19-32(59-28(3)64)11-14-41(36)63(26)25-30-8-13-39(53)35(18-30)38-23-58-44(70-5)22-40(38)61-50(68)48(66)46-27(2)62(24-29-6-9-31(52)10-7-29)42-15-12-34(21-37(42)46)71-51(54,55)56/h6-23H,24-25H2,1-5H3,(H,59,64)(H,57,60,67)(H,58,61,68).

What are the key properties of 2-[5-acetamido-1-[[4-chloro-3-[4-[[2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetyl]amino]-6-methoxy-3-pyridinyl]phenyl]methyl]-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?

2-[5-acetamido-1-[[4-chloro-3-[4-[[2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetyl]amino]-6-methoxy-3-pyridinyl]phenyl]methyl]-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide has a molecular weight of 1006.82 g/mol, XLogP of 10.59, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-acetamido-1-[[4-chloro-3-[4-[[2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetyl]amino]-6-methoxy-3-pyridinyl]phenyl]methyl]-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide is sourced from PubChem (CID 123620714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).