ethane;1-methyl-2-phenylsulfanyl-4-piperazin-1-ylindole

C21H27N3S — CID 142875000

IUPACethane;1-methyl-2-phenylsulfanyl-4-piperazin-1-ylindole
SMILESCC.Cn1c(Sc2ccccc2)cc2c(N3CCNCC3)cccc21
InChIInChI=1S/C19H21N3S.C2H6/c1-21-17-8-5-9-18(22-12-10-20-11-13-22)16(17)14-19(21)23-15-6-3-2-4-7-15;1-2/h2-9,14,20H,10-13H2,1H3;1-2H3
InChIKeyDCNWQKICPFUTOX-UHFFFAOYSA-N
MW353.54 g/mol
LogP4.77
Rot. Bonds3

About ethane;1-methyl-2-phenylsulfanyl-4-piperazin-1-ylindole

ethane;1-methyl-2-phenylsulfanyl-4-piperazin-1-ylindole (PubChem CID 142875000) has the molecular formula C21H27N3S and a molecular weight of 353.54 g/mol. Its IUPAC name is ethane;1-methyl-2-phenylsulfanyl-4-piperazin-1-ylindole.

Molecular Properties

Compound Nameethane;1-methyl-2-phenylsulfanyl-4-piperazin-1-ylindole
PubChem CID142875000
Molecular FormulaC21H27N3S
Molecular Weight353.54 g/mol
Exact Mass353.19
IUPAC Nameethane;1-methyl-2-phenylsulfanyl-4-piperazin-1-ylindole
SMILESCC.Cn1c(Sc2ccccc2)cc2c(N3CCNCC3)cccc21
InChIInChI=1S/C19H21N3S.C2H6/c1-21-17-8-5-9-18(22-12-10-20-11-13-22)16(17)14-19(21)23-15-6-3-2-4-7-15;1-2/h2-9,14,20H,10-13H2,1H3;1-2H3
InChIKeyDCNWQKICPFUTOX-UHFFFAOYSA-N
XLogP4.77
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-piperazin-1-ylquinolin-2-one
CID 82279962
1-(benzenesulfonyl)-2-methyl-4-piperazin-1-ylindole;hydrochloride
CID 91448465
1-methyl-2-phenyl-4-piperazin-1-ylbenzimidazole
CID 175763728
1-(2-piperazin-1-ylphenyl)piperazine;hydrobromide
CID 118703673
1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride
CID 53237663
1-(2-propan-2-ylphenyl)piperazine
CID 3608822
7-(4-methylpiperazin-1-yl)-2-phenylsulfanyl-1H-indole
CID 142875013
1-(2-methylsulfanylphenyl)piperazine;hydrochloride
CID 76852196
ethane;2-piperazin-1-ylbenzonitrile
CID 91561805
2-methyl-5-piperazin-1-ylquinazoline
CID 57444358
1-(2-chlorophenyl)piperazine
CID 162116490
1-[2-(2,3-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride
CID 53237898

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-phenylsulfanyl-4-piperazin-1-ylindole?
The IUPAC name of ethane;1-methyl-2-phenylsulfanyl-4-piperazin-1-ylindole (CID 142875000) is ethane;1-methyl-2-phenylsulfanyl-4-piperazin-1-ylindole.
What is the SMILES notation for ethane;1-methyl-2-phenylsulfanyl-4-piperazin-1-ylindole?
The canonical SMILES for ethane;1-methyl-2-phenylsulfanyl-4-piperazin-1-ylindole is CC.Cn1c(Sc2ccccc2)cc2c(N3CCNCC3)cccc21.
What is the InChIKey of ethane;1-methyl-2-phenylsulfanyl-4-piperazin-1-ylindole?
The InChIKey is DCNWQKICPFUTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S.C2H6/c1-21-17-8-5-9-18(22-12-10-20-11-13-22)16(17)14-19(21)23-15-6-3-2-4-7-15;1-2/h2-9,14,20H,10-13H2,1H3;1-2H3.
What are the key properties of ethane;1-methyl-2-phenylsulfanyl-4-piperazin-1-ylindole?
ethane;1-methyl-2-phenylsulfanyl-4-piperazin-1-ylindole has a molecular weight of 353.54 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-phenylsulfanyl-4-piperazin-1-ylindole is sourced from PubChem (CID 142875000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).