N-[2-(1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide

C23H22N4O2S — CID 52899053

IUPACN-[2-(1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCSc1ccc(-c2ccc(=O)n(CC(=O)NCCc3c[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C23H22N4O2S/c1-30-18-8-6-16(7-9-18)20-10-11-23(29)27(26-20)15-22(28)24-13-12-17-14-25-21-5-3-2-4-19(17)21/h2-11,14,25H,12-13,15H2,1H3,(H,24,28)
InChIKeyXPPRVTSBSWWCRP-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.47
Rot. Bonds7

About N-[2-(1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide

N-[2-(1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 52899053) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID52899053
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCSc1ccc(-c2ccc(=O)n(CC(=O)NCCc3c[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C23H22N4O2S/c1-30-18-8-6-16(7-9-18)20-10-11-23(29)27(26-20)15-22(28)24-13-12-17-14-25-21-5-3-2-4-19(17)21/h2-11,14,25H,12-13,15H2,1H3,(H,24,28)
InChIKeyXPPRVTSBSWWCRP-UHFFFAOYSA-N
XLogP3.47
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 121050894
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 52898467
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 52902934
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 51049102
2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 52899767
N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-2-(1H-indol-3-yl)acetamide
CID 121059174
2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]-N-(2-phenylethyl)acetamide
CID 7664506
N-[2-(1H-indol-3-yl)ethyl]-2-(6-oxopyrimidin-1-yl)acetamide
CID 121064179
(2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 52901301
N-(3-hydroxybutyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 111429019
N-benzyl-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7666195
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]acetamide
CID 53368196

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide (CID 52899053) is N-[2-(1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide is CSc1ccc(-c2ccc(=O)n(CC(=O)NCCc3c[nH]c4ccccc34)n2)cc1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is XPPRVTSBSWWCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-30-18-8-6-16(7-9-18)20-10-11-23(29)27(26-20)15-22(28)24-13-12-17-14-25-21-5-3-2-4-19(17)21/h2-11,14,25H,12-13,15H2,1H3,(H,24,28).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide?
N-[2-(1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 418.52 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 52899053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).