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

C30H32N4O4S — CID 126503653

IUPAC2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C#Cc3ccc(NCCOCCOCCOC)cc3)[nH]nc2c1
InChIInChI=1S/C30H32N4O4S/c1-31-30(35)26-5-3-4-6-29(26)39-24-12-13-25-27(33-34-28(25)21-24)14-9-22-7-10-23(11-8-22)32-15-16-37-19-20-38-18-17-36-2/h3-8,10-13,21,32H,15-20H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyKHGUQPLKKHPRRI-UHFFFAOYSA-N
MW544.68 g/mol
LogP4.57
Rot. Bonds13

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

2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (PubChem CID 126503653) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
PubChem CID126503653
Molecular FormulaC30H32N4O4S
Molecular Weight544.68 g/mol
Exact Mass544.21
IUPAC Name2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C#Cc3ccc(NCCOCCOCCOC)cc3)[nH]nc2c1
InChIInChI=1S/C30H32N4O4S/c1-31-30(35)26-5-3-4-6-29(26)39-24-12-13-25-27(33-34-28(25)21-24)14-9-22-7-10-23(11-8-22)32-15-16-37-19-20-38-18-17-36-2/h3-8,10-13,21,32H,15-20H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyKHGUQPLKKHPRRI-UHFFFAOYSA-N
XLogP4.57
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.57
H-Bond Donors ≤ 53
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]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The IUPAC name of 2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (CID 126503653) is 2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.
What is the SMILES notation for 2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The canonical SMILES for 2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide is CNC(=O)c1ccccc1Sc1ccc2c(C#Cc3ccc(NCCOCCOCCOC)cc3)[nH]nc2c1.
What is the InChIKey of 2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The InChIKey is KHGUQPLKKHPRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-31-30(35)26-5-3-4-6-29(26)39-24-12-13-25-27(33-34-28(25)21-24)14-9-22-7-10-23(11-8-22)32-15-16-37-19-20-38-18-17-36-2/h3-8,10-13,21,32H,15-20H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of 2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
2-[[3-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide has a molecular weight of 544.68 g/mol, XLogP of 4.57, 13 rotatable bonds, 3 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]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide is sourced from PubChem (CID 126503653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).