N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide

C23H21ClN4O2S — CID 52898467

IUPACN-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCSc1ccc(-c2ccc(=O)n(CC(=O)NCCc3c[nH]c4ccc(Cl)cc34)n2)cc1
InChIInChI=1S/C23H21ClN4O2S/c1-31-18-5-2-15(3-6-18)20-8-9-23(30)28(27-20)14-22(29)25-11-10-16-13-26-21-7-4-17(24)12-19(16)21/h2-9,12-13,26H,10-11,14H2,1H3,(H,25,29)
InChIKeyGSBYKPBPWLUUGM-UHFFFAOYSA-N
MW452.97 g/mol
LogP4.13
Rot. Bonds7

About N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 52898467) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID52898467
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCSc1ccc(-c2ccc(=O)n(CC(=O)NCCc3c[nH]c4ccc(Cl)cc34)n2)cc1
InChIInChI=1S/C23H21ClN4O2S/c1-31-18-5-2-15(3-6-18)20-8-9-23(30)28(27-20)14-22(29)25-11-10-16-13-26-21-7-4-17(24)12-19(16)21/h2-9,12-13,26H,10-11,14H2,1H3,(H,25,29)
InChIKeyGSBYKPBPWLUUGM-UHFFFAOYSA-N
XLogP4.13
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[2-(1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 52899053
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]acetamide
CID 53368196
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 121050894
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-propan-2-ylurea
CID 113083690
N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-2-(1H-indol-3-yl)acetamide
CID 121059174
N-[2-(4-chlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050345
2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 52899767
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 7659841
(2S)-2-amino-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methylsulfanylbutanamide
CID 119280242
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 4974066

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide (CID 52898467) is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide is CSc1ccc(-c2ccc(=O)n(CC(=O)NCCc3c[nH]c4ccc(Cl)cc34)n2)cc1.
What is the InChIKey of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is GSBYKPBPWLUUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-31-18-5-2-15(3-6-18)20-8-9-23(30)28(27-20)14-22(29)25-11-10-16-13-26-21-7-4-17(24)12-19(16)21/h2-9,12-13,26H,10-11,14H2,1H3,(H,25,29).
What are the key properties of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide?
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 452.97 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 52898467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).