2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone

C27H27N3O3S — CID 20911073

IUPAC2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H27N3O3S/c31-27(29-17-15-28(16-18-29)23-11-5-2-6-12-23)20-30-19-26(24-13-7-8-14-25(24)30)34(32,33)21-22-9-3-1-4-10-22/h1-14,19H,15-18,20-21H2
InChIKeyIZEGIMQDXKKRPJ-UHFFFAOYSA-N
MW473.60 g/mol
LogP3.96
Rot. Bonds6

About 2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone

2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 20911073) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID20911073
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H27N3O3S/c31-27(29-17-15-28(16-18-29)23-11-5-2-6-12-23)20-30-19-26(24-13-7-8-14-25(24)30)34(32,33)21-22-9-3-1-4-10-22/h1-14,19H,15-18,20-21H2
InChIKeyIZEGIMQDXKKRPJ-UHFFFAOYSA-N
XLogP3.96
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 20911132
1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone
CID 20902787
2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 43958461
1-(4-benzylpiperidin-1-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
CID 30559357
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
CID 20911116
2-[3-(benzenesulfonyl)indol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 16935321
1-piperidin-1-yl-2-[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]ethanone
CID 20902781
N-benzyl-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetamide
CID 18563448
2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 30559725
2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone
CID 18563468
1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone
CID 18563563
2-(3-benzylsulfonylindol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 43958345

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone (CID 20911073) is 2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone is O=C(Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is IZEGIMQDXKKRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c31-27(29-17-15-28(16-18-29)23-11-5-2-6-12-23)20-30-19-26(24-13-7-8-14-25(24)30)34(32,33)21-22-9-3-1-4-10-22/h1-14,19H,15-18,20-21H2.
What are the key properties of 2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 473.60 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 20911073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).