1-(7-ethyl-1H-indol-3-yl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

C23H26N4O5S — CID 46559988

IUPAC1-(7-ethyl-1H-indol-3-yl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCc1cccc2c(C(=O)CN3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)CC3)c[nH]c12
InChIInChI=1S/C23H26N4O5S/c1-3-17-5-4-6-19-20(14-24-23(17)19)21(28)15-25-9-11-26(12-10-25)33(31,32)22-13-18(27(29)30)8-7-16(22)2/h4-8,13-14,24H,3,9-12,15H2,1-2H3
InChIKeyCCIOTORRNCYGRH-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.14
Rot. Bonds7

About 1-(7-ethyl-1H-indol-3-yl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

1-(7-ethyl-1H-indol-3-yl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 46559988) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-(7-ethyl-1H-indol-3-yl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(7-ethyl-1H-indol-3-yl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID46559988
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name1-(7-ethyl-1H-indol-3-yl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCc1cccc2c(C(=O)CN3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)CC3)c[nH]c12
InChIInChI=1S/C23H26N4O5S/c1-3-17-5-4-6-19-20(14-24-23(17)19)21(28)15-25-9-11-26(12-10-25)33(31,32)22-13-18(27(29)30)8-7-16(22)2/h4-8,13-14,24H,3,9-12,15H2,1-2H3
InChIKeyCCIOTORRNCYGRH-UHFFFAOYSA-N
XLogP3.14
TPSA116.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(7-ethyl-1H-indol-3-yl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1H-indol-3-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 26868373
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 7718455
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 46559984
2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55341606
2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203624
1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 2941993
2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-2-ylethyl)acetamide
CID 46559978
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655724
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110659793
1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 55402210
2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 38118061
2-ethoxy-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9496358

Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-1H-indol-3-yl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(7-ethyl-1H-indol-3-yl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 46559988) is 1-(7-ethyl-1H-indol-3-yl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(7-ethyl-1H-indol-3-yl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(7-ethyl-1H-indol-3-yl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is CCc1cccc2c(C(=O)CN3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)CC3)c[nH]c12.
What is the InChIKey of 1-(7-ethyl-1H-indol-3-yl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is CCIOTORRNCYGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-3-17-5-4-6-19-20(14-24-23(17)19)21(28)15-25-9-11-26(12-10-25)33(31,32)22-13-18(27(29)30)8-7-16(22)2/h4-8,13-14,24H,3,9-12,15H2,1-2H3.
What are the key properties of 1-(7-ethyl-1H-indol-3-yl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
1-(7-ethyl-1H-indol-3-yl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 470.55 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyl-1H-indol-3-yl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 46559988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).