1H-indol-2-yl-[4-[2-(4-methylsulfanylphenoxy)ethyl]piperazin-1-yl]methanone

C22H25N3O2S — CID 71725014

IUPAC1H-indol-2-yl-[4-[2-(4-methylsulfanylphenoxy)ethyl]piperazin-1-yl]methanone
SMILESCSc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C22H25N3O2S/c1-28-19-8-6-18(7-9-19)27-15-14-24-10-12-25(13-11-24)22(26)21-16-17-4-2-3-5-20(17)23-21/h2-9,16,23H,10-15H2,1H3
InChIKeyGRGPJQNPMMSNNY-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.73
Rot. Bonds6

About 1H-indol-2-yl-[4-[2-(4-methylsulfanylphenoxy)ethyl]piperazin-1-yl]methanone

1H-indol-2-yl-[4-[2-(4-methylsulfanylphenoxy)ethyl]piperazin-1-yl]methanone (PubChem CID 71725014) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1H-indol-2-yl-[4-[2-(4-methylsulfanylphenoxy)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1H-indol-2-yl-[4-[2-(4-methylsulfanylphenoxy)ethyl]piperazin-1-yl]methanone
PubChem CID71725014
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name1H-indol-2-yl-[4-[2-(4-methylsulfanylphenoxy)ethyl]piperazin-1-yl]methanone
SMILESCSc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C22H25N3O2S/c1-28-19-8-6-18(7-9-19)27-15-14-24-10-12-25(13-11-24)22(26)21-16-17-4-2-3-5-20(17)23-21/h2-9,16,23H,10-15H2,1H3
InChIKeyGRGPJQNPMMSNNY-UHFFFAOYSA-N
XLogP3.73
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-2-yl-[4-[2-(4-methylsulfanylphenoxy)ethyl]piperazin-1-yl]methanone?
The IUPAC name of 1H-indol-2-yl-[4-[2-(4-methylsulfanylphenoxy)ethyl]piperazin-1-yl]methanone (CID 71725014) is 1H-indol-2-yl-[4-[2-(4-methylsulfanylphenoxy)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1H-indol-2-yl-[4-[2-(4-methylsulfanylphenoxy)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for 1H-indol-2-yl-[4-[2-(4-methylsulfanylphenoxy)ethyl]piperazin-1-yl]methanone is CSc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1.
What is the InChIKey of 1H-indol-2-yl-[4-[2-(4-methylsulfanylphenoxy)ethyl]piperazin-1-yl]methanone?
The InChIKey is GRGPJQNPMMSNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-28-19-8-6-18(7-9-19)27-15-14-24-10-12-25(13-11-24)22(26)21-16-17-4-2-3-5-20(17)23-21/h2-9,16,23H,10-15H2,1H3.
What are the key properties of 1H-indol-2-yl-[4-[2-(4-methylsulfanylphenoxy)ethyl]piperazin-1-yl]methanone?
1H-indol-2-yl-[4-[2-(4-methylsulfanylphenoxy)ethyl]piperazin-1-yl]methanone has a molecular weight of 395.53 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-2-yl-[4-[2-(4-methylsulfanylphenoxy)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 71725014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).