2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone

C28H29N3O3S — CID 20911132

IUPAC2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1ccc(CS(=O)(=O)c2cn(CC(=O)N3CCN(c4ccccc4)CC3)c3ccccc23)cc1
InChIInChI=1S/C28H29N3O3S/c1-22-11-13-23(14-12-22)21-35(33,34)27-19-31(26-10-6-5-9-25(26)27)20-28(32)30-17-15-29(16-18-30)24-7-3-2-4-8-24/h2-14,19H,15-18,20-21H2,1H3
InChIKeyOISPHGHFTXVPOD-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.27
Rot. Bonds6

About 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 20911132) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID20911132
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1ccc(CS(=O)(=O)c2cn(CC(=O)N3CCN(c4ccccc4)CC3)c3ccccc23)cc1
InChIInChI=1S/C28H29N3O3S/c1-22-11-13-23(14-12-22)21-35(33,34)27-19-31(26-10-6-5-9-25(26)27)20-28(32)30-17-15-29(16-18-30)24-7-3-2-4-8-24/h2-14,19H,15-18,20-21H2,1H3
InChIKeyOISPHGHFTXVPOD-UHFFFAOYSA-N
XLogP4.27
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 20911073
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
CID 20911116
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-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone
CID 20902787
2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 43958376
1-piperidin-1-yl-2-[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]ethanone
CID 20902781
N-butan-2-yl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 43958381
N-[(4-methylphenyl)methyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfonylacetamide
CID 18563678
2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 43958458
2-[3-(benzenesulfonyl)indol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 16935321
N-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559422

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 20911132) is 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone is Cc1ccc(CS(=O)(=O)c2cn(CC(=O)N3CCN(c4ccccc4)CC3)c3ccccc23)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is OISPHGHFTXVPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-22-11-13-23(14-12-22)21-35(33,34)27-19-31(26-10-6-5-9-25(26)27)20-28(32)30-17-15-29(16-18-30)24-7-3-2-4-8-24/h2-14,19H,15-18,20-21H2,1H3.
What are the key properties of 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 487.63 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 20911132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).