2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide

C29H29N5O4S — CID 126503646

About 2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide

2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (PubChem CID 126503646) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
• PubChem CID: 126503646
• Molecular Formula: C29H29N5O4S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.19
• IUPAC Name: 2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cccc(NC(=O)NCCOCCOC)c3)[nH]nc2c1
• InChI: InChI=1S/C29H29N5O4S/c1-30-28(35)24-8-3-4-9-27(24)39-22-11-12-23-25(33-34-26(23)19-22)13-10-20-6-5-7-21(18-20)32-29(36)31-14-15-38-17-16-37-2/h3-9,11-12,18-19H,14-17H2,1-2H3,(H,30,35)(H,33,34)(H2,31,32,36)
• InChIKey: XDNZVZTWSOJXQQ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 117.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[[3-[2-[3-[2-(2-methoxyethoxy)ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?

The IUPAC name of 2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (CID 126503646) is 2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.

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

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

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

The InChIKey is XDNZVZTWSOJXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4S/c1-30-28(35)24-8-3-4-9-27(24)39-22-11-12-23-25(33-34-26(23)19-22)13-10-20-6-5-7-21(18-20)32-29(36)31-14-15-38-17-16-37-2/h3-9,11-12,18-19H,14-17H2,1-2H3,(H,30,35)(H,33,34)(H2,31,32,36).

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

2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide has a molecular weight of 543.65 g/mol, XLogP of 4.26, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide is sourced from PubChem (CID 126503646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).