2-[1-(6-chloropyridazin-3-yl)indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

C23H21ClN4O4 — CID 117093126

IUPAC2-[1-(6-chloropyridazin-3-yl)indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cc2cn(-c3ccc(Cl)nn3)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C23H21ClN4O4/c1-30-18-11-15(12-19(31-2)23(18)32-3)25-22(29)10-14-13-28(17-7-5-4-6-16(14)17)21-9-8-20(24)26-27-21/h4-9,11-13H,10H2,1-3H3,(H,25,29)
InChIKeyALOOREBAAFSYJQ-UHFFFAOYSA-N
MW452.90 g/mol
LogP4.28
Rot. Bonds7

About 2-[1-(6-chloropyridazin-3-yl)indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

2-[1-(6-chloropyridazin-3-yl)indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 117093126) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is 2-[1-(6-chloropyridazin-3-yl)indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(6-chloropyridazin-3-yl)indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID117093126
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Name2-[1-(6-chloropyridazin-3-yl)indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cc2cn(-c3ccc(Cl)nn3)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C23H21ClN4O4/c1-30-18-11-15(12-19(31-2)23(18)32-3)25-22(29)10-14-13-28(17-7-5-4-6-16(14)17)21-9-8-20(24)26-27-21/h4-9,11-13H,10H2,1-3H3,(H,25,29)
InChIKeyALOOREBAAFSYJQ-UHFFFAOYSA-N
XLogP4.28
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloropyridazin-3-yl)indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-[1-(6-chloropyridazin-3-yl)indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 117093126) is 2-[1-(6-chloropyridazin-3-yl)indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-(6-chloropyridazin-3-yl)indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-[1-(6-chloropyridazin-3-yl)indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)Cc2cn(-c3ccc(Cl)nn3)c3ccccc23)cc(OC)c1OC.
What is the InChIKey of 2-[1-(6-chloropyridazin-3-yl)indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is ALOOREBAAFSYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-30-18-11-15(12-19(31-2)23(18)32-3)25-22(29)10-14-13-28(17-7-5-4-6-16(14)17)21-9-8-20(24)26-27-21/h4-9,11-13H,10H2,1-3H3,(H,25,29).
What are the key properties of 2-[1-(6-chloropyridazin-3-yl)indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
2-[1-(6-chloropyridazin-3-yl)indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 452.90 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloropyridazin-3-yl)indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 117093126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).