[1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C23H26N4O5S — CID 52708336

IUPAC[1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCC(C)Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c2ccccc21
InChIInChI=1S/C23H26N4O5S/c1-17(2)15-25-16-19(18-7-3-4-8-20(18)25)23(28)24-11-13-26(14-12-24)33(31,32)22-10-6-5-9-21(22)27(29)30/h3-10,16-17H,11-15H2,1-2H3
InChIKeyANSLMBNWAKTTLK-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.35
Rot. Bonds6

About [1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone

[1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 52708336) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is [1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID52708336
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name[1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCC(C)Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c2ccccc21
InChIInChI=1S/C23H26N4O5S/c1-17(2)15-25-16-19(18-7-3-4-8-20(18)25)23(28)24-11-13-26(14-12-24)33(31,32)22-10-6-5-9-21(22)27(29)30/h3-10,16-17H,11-15H2,1-2H3
InChIKeyANSLMBNWAKTTLK-UHFFFAOYSA-N
XLogP3.35
TPSA105.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.35
H-Bond Donors ≤ 50
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'}

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Related Compounds

[1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55914067
2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 43007480
(2-chloro-4,5-difluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 42993433
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55755643
(2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924609
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
2-methylsulfanyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55684629
(2-chloro-3-pyridinyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496520
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512449
(5-methylfuran-2-yl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 2551564
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 52708336) is [1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone is CC(C)Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c2ccccc21.
What is the InChIKey of [1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is ANSLMBNWAKTTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-17(2)15-25-16-19(18-7-3-4-8-20(18)25)23(28)24-11-13-26(14-12-24)33(31,32)22-10-6-5-9-21(22)27(29)30/h3-10,16-17H,11-15H2,1-2H3.
What are the key properties of [1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
[1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 470.55 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 52708336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).