N-[4-[2-[2-[2-[2-[[2-amino-5-(2-oxo-1,3-dihydroindol-5-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

C46H47ClN8O7S — CID 166559621

About N-[4-[2-[2-[2-[2-[[2-amino-5-(2-oxo-1,3-dihydroindol-5-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

N-[4-[2-[2-[2-[2-[[2-amino-5-(2-oxo-1,3-dihydroindol-5-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide (PubChem CID 166559621) has the molecular formula C46H47ClN8O7S and a molecular weight of 891.45 g/mol. Its IUPAC name is N-[4-[2-[2-[2-[2-[[2-amino-5-(2-oxo-1,3-dihydroindol-5-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-[2-[2-[[2-amino-5-(2-oxo-1,3-dihydroindol-5-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
• PubChem CID: 166559621
• Molecular Formula: C46H47ClN8O7S
• Molecular Weight: 891.45 g/mol
• Exact Mass: 890.30
• IUPAC Name: N-[4-[2-[2-[2-[2-[[2-amino-5-(2-oxo-1,3-dihydroindol-5-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)Nc1ccc(OCCOCCOCCOCCOc3cc(-c4ccc5c(c4)CC(=O)N5)cnc3N)cc1)c1nnc(C)n1-2
• InChI: InChI=1S/C46H47ClN8O7S/c1-27-28(2)63-46-42(27)43(30-4-7-34(47)8-5-30)52-38(45-54-53-29(3)55(45)46)25-41(57)50-35-9-11-36(12-10-35)61-20-18-59-16-14-58-15-17-60-19-21-62-39-23-33(26-49-44(39)48)31-6-13-37-32(22-31)24-40(56)51-37/h4-13,22-23,26,38H,14-21,24-25H2,1-3H3,(H2,48,49)(H,50,57)(H,51,56)
• InChIKey: NUVZUCKJKJSIMC-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 186.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.45
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[2-[2-[[2-amino-5-(2-oxo-1,3-dihydroindol-5-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The IUPAC name of N-[4-[2-[2-[2-[2-[[2-amino-5-(2-oxo-1,3-dihydroindol-5-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide (CID 166559621) is N-[4-[2-[2-[2-[2-[[2-amino-5-(2-oxo-1,3-dihydroindol-5-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide.

What is the SMILES notation for N-[4-[2-[2-[2-[2-[[2-amino-5-(2-oxo-1,3-dihydroindol-5-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The canonical SMILES for N-[4-[2-[2-[2-[2-[[2-amino-5-(2-oxo-1,3-dihydroindol-5-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)Nc1ccc(OCCOCCOCCOCCOc3cc(-c4ccc5c(c4)CC(=O)N5)cnc3N)cc1)c1nnc(C)n1-2.

What is the InChIKey of N-[4-[2-[2-[2-[2-[[2-amino-5-(2-oxo-1,3-dihydroindol-5-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The InChIKey is NUVZUCKJKJSIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47ClN8O7S/c1-27-28(2)63-46-42(27)43(30-4-7-34(47)8-5-30)52-38(45-54-53-29(3)55(45)46)25-41(57)50-35-9-11-36(12-10-35)61-20-18-59-16-14-58-15-17-60-19-21-62-39-23-33(26-49-44(39)48)31-6-13-37-32(22-31)24-40(56)51-37/h4-13,22-23,26,38H,14-21,24-25H2,1-3H3,(H2,48,49)(H,50,57)(H,51,56).

What are the key properties of N-[4-[2-[2-[2-[2-[[2-amino-5-(2-oxo-1,3-dihydroindol-5-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

N-[4-[2-[2-[2-[2-[[2-amino-5-(2-oxo-1,3-dihydroindol-5-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide has a molecular weight of 891.45 g/mol, XLogP of 7.47, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-[2-[2-[[2-amino-5-(2-oxo-1,3-dihydroindol-5-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide is sourced from PubChem (CID 166559621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).