2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one

C23H25N3O4S — CID 46614830

IUPAC2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)C(=O)c3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C23H25N3O4S/c1-16(23(28)21-15-24-22-6-4-3-5-20(21)22)25-11-13-26(14-12-25)31(29,30)19-9-7-18(8-10-19)17(2)27/h3-10,15-16,24H,11-14H2,1-2H3
InChIKeyAAVOVYMJLSZJKV-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.95
Rot. Bonds6

About 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one

2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one (PubChem CID 46614830) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
PubChem CID46614830
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)C(=O)c3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C23H25N3O4S/c1-16(23(28)21-15-24-22-6-4-3-5-20(21)22)25-11-13-26(14-12-25)31(29,30)19-9-7-18(8-10-19)17(2)27/h3-10,15-16,24H,11-14H2,1-2H3
InChIKeyAAVOVYMJLSZJKV-UHFFFAOYSA-N
XLogP2.95
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 29461538
(2R)-2-(4-benzoylpiperazin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 8597001
(2S)-2-(4-hydroxypiperidin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 34134673
N-[1-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidin-4-yl]benzenesulfonamide
CID 55498832
1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 56792883
tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 60587797
1-(1H-indol-3-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 46662835
1-(1H-indol-3-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one
CID 16562463
(2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 41045642
(2R)-2-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 99802307
1-(1H-indol-3-yl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 3539661
2-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 51281818

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one?
The IUPAC name of 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one (CID 46614830) is 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)C(=O)c3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one?
The InChIKey is AAVOVYMJLSZJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-16(23(28)21-15-24-22-6-4-3-5-20(21)22)25-11-13-26(14-12-25)31(29,30)19-9-7-18(8-10-19)17(2)27/h3-10,15-16,24H,11-14H2,1-2H3.
What are the key properties of 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one?
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one has a molecular weight of 439.54 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 46614830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).