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

C28H28N4O3S — CID 126503640

IUPAC2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cccc(NCCOCCOC)c3)[nH]nc2c1
InChIInChI=1S/C28H28N4O3S/c1-29-28(33)24-8-3-4-9-27(24)36-22-11-12-23-25(31-32-26(23)19-22)13-10-20-6-5-7-21(18-20)30-14-15-35-17-16-34-2/h3-9,11-12,18-19,30H,14-17H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyDCHKEIMANAAGQY-UHFFFAOYSA-N
MW500.62 g/mol
LogP4.55
Rot. Bonds10

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

2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (PubChem CID 126503640) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
PubChem CID126503640
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cccc(NCCOCCOC)c3)[nH]nc2c1
InChIInChI=1S/C28H28N4O3S/c1-29-28(33)24-8-3-4-9-27(24)36-22-11-12-23-25(31-32-26(23)19-22)13-10-20-6-5-7-21(18-20)30-14-15-35-17-16-34-2/h3-9,11-12,18-19,30H,14-17H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyDCHKEIMANAAGQY-UHFFFAOYSA-N
XLogP4.55
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The IUPAC name of 2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (CID 126503640) is 2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.
What is the SMILES notation for 2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The canonical SMILES for 2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide is CNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cccc(NCCOCCOC)c3)[nH]nc2c1.
What is the InChIKey of 2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The InChIKey is DCHKEIMANAAGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-29-28(33)24-8-3-4-9-27(24)36-22-11-12-23-25(31-32-26(23)19-22)13-10-20-6-5-7-21(18-20)30-14-15-35-17-16-34-2/h3-9,11-12,18-19,30H,14-17H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide has a molecular weight of 500.62 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[3-[2-(2-methoxyethoxy)ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide is sourced from PubChem (CID 126503640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).