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

C35H41N5O7S — CID 126503655

IUPAC2-[[3-[2-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cccc(NC(=O)NCCOCCOCCOCCOCCOC)c3)[nH]nc2c1
InChIInChI=1S/C35H41N5O7S/c1-36-34(41)30-8-3-4-9-33(30)48-28-11-12-29-31(39-40-32(29)25-28)13-10-26-6-5-7-27(24-26)38-35(42)37-14-15-44-18-19-46-22-23-47-21-20-45-17-16-43-2/h3-9,11-12,24-25H,14-23H2,1-2H3,(H,36,41)(H,39,40)(H2,37,38,42)
InChIKeyKZJNADZKGKXAON-UHFFFAOYSA-N
MW675.81 g/mol
LogP4.31
Rot. Bonds19

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

2-[[3-[2-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (PubChem CID 126503655) has the molecular formula C35H41N5O7S and a molecular weight of 675.81 g/mol. Its IUPAC name is 2-[[3-[2-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[3-[2-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
PubChem CID126503655
Molecular FormulaC35H41N5O7S
Molecular Weight675.81 g/mol
Exact Mass675.27
IUPAC Name2-[[3-[2-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cccc(NC(=O)NCCOCCOCCOCCOCCOC)c3)[nH]nc2c1
InChIInChI=1S/C35H41N5O7S/c1-36-34(41)30-8-3-4-9-33(30)48-28-11-12-29-31(39-40-32(29)25-28)13-10-26-6-5-7-27(24-26)38-35(42)37-14-15-44-18-19-46-22-23-47-21-20-45-17-16-43-2/h3-9,11-12,24-25H,14-23H2,1-2H3,(H,36,41)(H,39,40)(H2,37,38,42)
InChIKeyKZJNADZKGKXAON-UHFFFAOYSA-N
XLogP4.31
TPSA145.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.81
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The IUPAC name of 2-[[3-[2-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (CID 126503655) is 2-[[3-[2-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.
What is the SMILES notation for 2-[[3-[2-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The canonical SMILES for 2-[[3-[2-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide is CNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cccc(NC(=O)NCCOCCOCCOCCOCCOC)c3)[nH]nc2c1.
What is the InChIKey of 2-[[3-[2-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The InChIKey is KZJNADZKGKXAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O7S/c1-36-34(41)30-8-3-4-9-33(30)48-28-11-12-29-31(39-40-32(29)25-28)13-10-26-6-5-7-27(24-26)38-35(42)37-14-15-44-18-19-46-22-23-47-21-20-45-17-16-43-2/h3-9,11-12,24-25H,14-23H2,1-2H3,(H,36,41)(H,39,40)(H2,37,38,42).
What are the key properties of 2-[[3-[2-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
2-[[3-[2-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide has a molecular weight of 675.81 g/mol, XLogP of 4.31, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide is sourced from PubChem (CID 126503655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).