3-methylsulfanyl-1-phenyl-6-(3-piperazin-1-ylpyrrolidin-1-yl)indazole

C22H27N5S — CID 58483572

IUPAC3-methylsulfanyl-1-phenyl-6-(3-piperazin-1-ylpyrrolidin-1-yl)indazole
SMILESCSc1nn(-c2ccccc2)c2cc(N3CCC(N4CCNCC4)C3)ccc12
InChIInChI=1S/C22H27N5S/c1-28-22-20-8-7-18(15-21(20)27(24-22)17-5-3-2-4-6-17)26-12-9-19(16-26)25-13-10-23-11-14-25/h2-8,15,19,23H,9-14,16H2,1H3
InChIKeyTYWZMLKLAQFPLI-UHFFFAOYSA-N
MW393.56 g/mol
LogP3.23
Rot. Bonds4

About 3-methylsulfanyl-1-phenyl-6-(3-piperazin-1-ylpyrrolidin-1-yl)indazole

3-methylsulfanyl-1-phenyl-6-(3-piperazin-1-ylpyrrolidin-1-yl)indazole (PubChem CID 58483572) has the molecular formula C22H27N5S and a molecular weight of 393.56 g/mol. Its IUPAC name is 3-methylsulfanyl-1-phenyl-6-(3-piperazin-1-ylpyrrolidin-1-yl)indazole.

Molecular Properties

Compound Name3-methylsulfanyl-1-phenyl-6-(3-piperazin-1-ylpyrrolidin-1-yl)indazole
PubChem CID58483572
Molecular FormulaC22H27N5S
Molecular Weight393.56 g/mol
Exact Mass393.20
IUPAC Name3-methylsulfanyl-1-phenyl-6-(3-piperazin-1-ylpyrrolidin-1-yl)indazole
SMILESCSc1nn(-c2ccccc2)c2cc(N3CCC(N4CCNCC4)C3)ccc12
InChIInChI=1S/C22H27N5S/c1-28-22-20-8-7-18(15-21(20)27(24-22)17-5-3-2-4-6-17)26-12-9-19(16-26)25-13-10-23-11-14-25/h2-8,15,19,23H,9-14,16H2,1H3
InChIKeyTYWZMLKLAQFPLI-UHFFFAOYSA-N
XLogP3.23
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-(methylthio)-1-phenyl-1H-indazol-6-yl)piperidine-4-carboxamide
CID 49800098
3-Ethyl-1-phenyl-6-(4-pyrrolidin-3-ylpiperazin-1-yl)indazole
CID 53379389
3-Methylsulfanyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole
CID 53494134
3-Methylsulfanyl-6-(1,2,3,6-tetrahydro-pyridin-4-yl)-1-m-tolyl-1H-indazole
CID 53494135
3-Methylsulfanyl-1-phenyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole
CID 56659792
[4-(3-Methylsulfanyl-1-phenylindazol-6-yl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 56659840
1-(4-Fluorophenyl)-3-methylsulfanyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole
CID 56659841
4-[3-Methylsulfanyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indazol-1-yl]aniline
CID 56659842
N-(3-methylsulfanyl-1-phenylindazol-6-yl)azetidine-3-carboxamide
CID 56663308
1-(3-Fluoro-phenyl)-3-methylsulfanyl-6-(1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indazole
CID 56666738
3-Methylsulfanyl-6-(1,2,3,6-tetrahydro-pyridin-4-yl)-1-p-tolyl-1H-indazole
CID 56670164
3-ethyl-1-phenyl-6-(piperazin-1-yl)-1H-indazole
CID 56670165

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-phenyl-6-(3-piperazin-1-ylpyrrolidin-1-yl)indazole?
The IUPAC name of 3-methylsulfanyl-1-phenyl-6-(3-piperazin-1-ylpyrrolidin-1-yl)indazole (CID 58483572) is 3-methylsulfanyl-1-phenyl-6-(3-piperazin-1-ylpyrrolidin-1-yl)indazole.
What is the SMILES notation for 3-methylsulfanyl-1-phenyl-6-(3-piperazin-1-ylpyrrolidin-1-yl)indazole?
The canonical SMILES for 3-methylsulfanyl-1-phenyl-6-(3-piperazin-1-ylpyrrolidin-1-yl)indazole is CSc1nn(-c2ccccc2)c2cc(N3CCC(N4CCNCC4)C3)ccc12.
What is the InChIKey of 3-methylsulfanyl-1-phenyl-6-(3-piperazin-1-ylpyrrolidin-1-yl)indazole?
The InChIKey is TYWZMLKLAQFPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5S/c1-28-22-20-8-7-18(15-21(20)27(24-22)17-5-3-2-4-6-17)26-12-9-19(16-26)25-13-10-23-11-14-25/h2-8,15,19,23H,9-14,16H2,1H3.
What are the key properties of 3-methylsulfanyl-1-phenyl-6-(3-piperazin-1-ylpyrrolidin-1-yl)indazole?
3-methylsulfanyl-1-phenyl-6-(3-piperazin-1-ylpyrrolidin-1-yl)indazole has a molecular weight of 393.56 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-phenyl-6-(3-piperazin-1-ylpyrrolidin-1-yl)indazole is sourced from PubChem (CID 58483572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).