1-[4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone

C21H21N3O4S — CID 9188693

IUPAC1-[4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C21H21N3O4S/c1-15(25)16-6-8-18(9-7-16)29(27,28)24-12-10-23(11-13-24)21(26)20-14-17-4-2-3-5-19(17)22-20/h2-9,14,22H,10-13H2,1H3
InChIKeyNERRSUPXCDGTRO-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.52
Rot. Bonds4

About 1-[4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 9188693) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-[4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID9188693
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name1-[4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C21H21N3O4S/c1-15(25)16-6-8-18(9-7-16)29(27,28)24-12-10-23(11-13-24)21(26)20-14-17-4-2-3-5-19(17)22-20/h2-9,14,22H,10-13H2,1H3
InChIKeyNERRSUPXCDGTRO-UHFFFAOYSA-N
XLogP2.52
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(1H-indol-2-yl)methanone
CID 36723786
1H-indol-2-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9326892
1H-indol-2-yl-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 134120748
4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133457261
1-[2-(pyrrolidine-1-carbonyl)-1H-indol-6-yl]ethanone
CID 166245873
4-(1H-indole-2-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 34224299
1H-indol-2-yl(piperazin-1-yl)methanone;hydrochloride
CID 47003021
3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 33154435
1H-indol-2-yl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 9326935
(2R)-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 124691123
1-[4-(1H-indole-2-carbonyl)phenyl]ethanone
CID 139733709
1-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 26072779

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone (CID 9188693) is 1-[4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is NERRSUPXCDGTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-15(25)16-6-8-18(9-7-16)29(27,28)24-12-10-23(11-13-24)21(26)20-14-17-4-2-3-5-19(17)22-20/h2-9,14,22H,10-13H2,1H3.
What are the key properties of 1-[4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 411.48 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 9188693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).