2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide

C31H33N5O5S — CID 91938068

IUPAC2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C#Cc3ccc(NC(=O)NCCOCCOCCOC)cc3)[nH]nc2c1
InChIInChI=1S/C31H33N5O5S/c1-32-30(37)26-5-3-4-6-29(26)42-24-12-13-25-27(35-36-28(25)21-24)14-9-22-7-10-23(11-8-22)34-31(38)33-15-16-40-19-20-41-18-17-39-2/h3-8,10-13,21H,15-20H2,1-2H3,(H,32,37)(H,35,36)(H2,33,34,38)
InChIKeyVMXOGHLSYQUOCE-UHFFFAOYSA-N
MW587.70 g/mol
LogP4.27
Rot. Bonds13

About 2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide

2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (PubChem CID 91938068) has the molecular formula C31H33N5O5S and a molecular weight of 587.70 g/mol. Its IUPAC name is 2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
PubChem CID91938068
Molecular FormulaC31H33N5O5S
Molecular Weight587.70 g/mol
Exact Mass587.22
IUPAC Name2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C#Cc3ccc(NC(=O)NCCOCCOCCOC)cc3)[nH]nc2c1
InChIInChI=1S/C31H33N5O5S/c1-32-30(37)26-5-3-4-6-29(26)42-24-12-13-25-27(35-36-28(25)21-24)14-9-22-7-10-23(11-8-22)34-31(38)33-15-16-40-19-20-41-18-17-39-2/h3-8,10-13,21H,15-20H2,1-2H3,(H,32,37)(H,35,36)(H2,33,34,38)
InChIKeyVMXOGHLSYQUOCE-UHFFFAOYSA-N
XLogP4.27
TPSA126.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.70
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The IUPAC name of 2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (CID 91938068) is 2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.
What is the SMILES notation for 2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The canonical SMILES for 2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide is CNC(=O)c1ccccc1Sc1ccc2c(C#Cc3ccc(NC(=O)NCCOCCOCCOC)cc3)[nH]nc2c1.
What is the InChIKey of 2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The InChIKey is VMXOGHLSYQUOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5S/c1-32-30(37)26-5-3-4-6-29(26)42-24-12-13-25-27(35-36-28(25)21-24)14-9-22-7-10-23(11-8-22)34-31(38)33-15-16-40-19-20-41-18-17-39-2/h3-8,10-13,21H,15-20H2,1-2H3,(H,32,37)(H,35,36)(H2,33,34,38).
What are the key properties of 2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide has a molecular weight of 587.70 g/mol, XLogP of 4.27, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide is sourced from PubChem (CID 91938068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).