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]-N-[4-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]phenyl]acetamide

C42H39ClN8O4S — CID 167278526

About 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]-N-[4-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]phenyl]acetamide

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]-N-[4-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]phenyl]acetamide (PubChem CID 167278526) has the molecular formula C42H39ClN8O4S and a molecular weight of 787.35 g/mol. Its IUPAC name is 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]-N-[4-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: 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]-N-[4-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]phenyl]acetamide
• PubChem CID: 167278526
• Molecular Formula: C42H39ClN8O4S
• Molecular Weight: 787.35 g/mol
• Exact Mass: 786.25
• IUPAC Name: 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]-N-[4-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]phenyl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)Nc1ccc(OCCOCCNc3ncccc3-c3ccc4c(c3)CC(=O)N4)cc1)c1nnc(C)n1-2
• InChI: InChI=1S/C42H39ClN8O4S/c1-24-25(2)56-42-38(24)39(27-6-9-30(43)10-7-27)48-35(41-50-49-26(3)51(41)42)23-37(53)46-31-11-13-32(14-12-31)55-20-19-54-18-17-45-40-33(5-4-16-44-40)28-8-15-34-29(21-28)22-36(52)47-34/h4-16,21,35H,17-20,22-23H2,1-3H3,(H,44,45)(H,46,53)(H,47,52)
• InChIKey: ZOBNCGYGKOPCCW-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 144.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.35
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]-N-[4-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]phenyl]acetamide?

The IUPAC name of 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]-N-[4-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]phenyl]acetamide (CID 167278526) is 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]-N-[4-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]phenyl]acetamide.

What is the SMILES notation for 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]-N-[4-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]phenyl]acetamide?

The canonical SMILES for 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]-N-[4-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]phenyl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)Nc1ccc(OCCOCCNc3ncccc3-c3ccc4c(c3)CC(=O)N4)cc1)c1nnc(C)n1-2.

What is the InChIKey of 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]-N-[4-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]phenyl]acetamide?

The InChIKey is ZOBNCGYGKOPCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39ClN8O4S/c1-24-25(2)56-42-38(24)39(27-6-9-30(43)10-7-27)48-35(41-50-49-26(3)51(41)42)23-37(53)46-31-11-13-32(14-12-31)55-20-19-54-18-17-45-40-33(5-4-16-44-40)28-8-15-34-29(21-28)22-36(52)47-34/h4-16,21,35H,17-20,22-23H2,1-3H3,(H,44,45)(H,46,53)(H,47,52).

What are the key properties of 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]-N-[4-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]phenyl]acetamide?

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]-N-[4-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]phenyl]acetamide has a molecular weight of 787.35 g/mol, XLogP of 7.89, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-[4-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]phenyl]acetamide is sourced from PubChem (CID 167278526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).