6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid

C47H49ClN6O7S — CID 171638600

About 6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid

6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid (PubChem CID 171638600) has the molecular formula C47H49ClN6O7S and a molecular weight of 877.46 g/mol. Its IUPAC name is 6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid
• PubChem CID: 171638600
• Molecular Formula: C47H49ClN6O7S
• Molecular Weight: 877.46 g/mol
• Exact Mass: 876.31
• IUPAC Name: 6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid
• SMILES: CCn1c2ccc(CNCCOCCOCCOCCOCCn3cc(COc4ccc(-c5cc6c(C(=O)O)c[nH]c6cc5Cl)cc4)nn3)cc2c2ccc(-c3cccs3)cc21
• InChI: InChI=1S/C47H49ClN6O7S/c1-2-54-44-12-5-32(24-40(44)37-11-8-34(25-45(37)54)46-4-3-23-62-46)28-49-13-15-57-17-19-59-21-22-60-20-18-58-16-14-53-30-35(51-52-53)31-61-36-9-6-33(7-10-36)38-26-39-41(47(55)56)29-50-43(39)27-42(38)48/h3-12,23-27,29-30,49-50H,2,13-22,28,31H2,1H3,(H,55,56)
• InChIKey: AQJBMSIKIMPFQQ-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 146.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.46
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid?

The IUPAC name of 6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid (CID 171638600) is 6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid.

What is the SMILES notation for 6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid?

The canonical SMILES for 6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid is CCn1c2ccc(CNCCOCCOCCOCCOCCn3cc(COc4ccc(-c5cc6c(C(=O)O)c[nH]c6cc5Cl)cc4)nn3)cc2c2ccc(-c3cccs3)cc21.

What is the InChIKey of 6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid?

The InChIKey is AQJBMSIKIMPFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49ClN6O7S/c1-2-54-44-12-5-32(24-40(44)37-11-8-34(25-45(37)54)46-4-3-23-62-46)28-49-13-15-57-17-19-59-21-22-60-20-18-58-16-14-53-30-35(51-52-53)31-61-36-9-6-33(7-10-36)38-26-39-41(47(55)56)29-50-43(39)27-42(38)48/h3-12,23-27,29-30,49-50H,2,13-22,28,31H2,1H3,(H,55,56).

What are the key properties of 6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid?

6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 877.46 g/mol, XLogP of 9.07, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 171638600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).