2-(2-methoxyethoxy)ethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate

C29H28N4O5S — CID 126760820

About 2-(2-methoxyethoxy)ethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate

2-(2-methoxyethoxy)ethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate (PubChem CID 126760820) has the molecular formula C29H28N4O5S and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-(2-methoxyethoxy)ethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate
• PubChem CID: 126760820
• Molecular Formula: C29H28N4O5S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.18
• IUPAC Name: 2-(2-methoxyethoxy)ethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate
• SMILES: CNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cccc(NC(=O)OCCOCCOC)c3)[nH]nc2c1
• InChI: InChI=1S/C29H28N4O5S/c1-30-28(34)24-8-3-4-9-27(24)39-22-11-12-23-25(32-33-26(23)19-22)13-10-20-6-5-7-21(18-20)31-29(35)38-17-16-37-15-14-36-2/h3-9,11-12,18-19H,14-17H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)
• InChIKey: ULHLRHHZSFXJPI-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 114.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate?

The IUPAC name of 2-(2-methoxyethoxy)ethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate (CID 126760820) is 2-(2-methoxyethoxy)ethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate.

What is the SMILES notation for 2-(2-methoxyethoxy)ethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate?

The canonical SMILES for 2-(2-methoxyethoxy)ethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate is CNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cccc(NC(=O)OCCOCCOC)c3)[nH]nc2c1.

What is the InChIKey of 2-(2-methoxyethoxy)ethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate?

The InChIKey is ULHLRHHZSFXJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5S/c1-30-28(34)24-8-3-4-9-27(24)39-22-11-12-23-25(32-33-26(23)19-22)13-10-20-6-5-7-21(18-20)31-29(35)38-17-16-37-15-14-36-2/h3-9,11-12,18-19H,14-17H2,1-2H3,(H,30,34)(H,31,35)(H,32,33).

What are the key properties of 2-(2-methoxyethoxy)ethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate?

2-(2-methoxyethoxy)ethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate has a molecular weight of 544.63 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethoxy)ethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate is sourced from PubChem (CID 126760820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).