1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one

C22H23ClN4O3 — CID 26660355

IUPAC1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
SMILESO=C(CCCc1c[nH]c2ccccc12)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H23ClN4O3/c23-17-8-9-20(21(14-17)27(29)30)25-10-12-26(13-11-25)22(28)7-3-4-16-15-24-19-6-2-1-5-18(16)19/h1-2,5-6,8-9,14-15,24H,3-4,7,10-13H2
InChIKeyCGXAGYKNKQLICE-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.40
Rot. Bonds6

About 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one

1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one (PubChem CID 26660355) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
PubChem CID26660355
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
SMILESO=C(CCCc1c[nH]c2ccccc12)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H23ClN4O3/c23-17-8-9-20(21(14-17)27(29)30)25-10-12-26(13-11-25)22(28)7-3-4-16-15-24-19-6-2-1-5-18(16)19/h1-2,5-6,8-9,14-15,24H,3-4,7,10-13H2
InChIKeyCGXAGYKNKQLICE-UHFFFAOYSA-N
XLogP4.40
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(1H-indol-3-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 31203028
1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 127028536
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 19323530
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
2-(1,2-benzoxazol-3-yl)-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone
CID 27808810
4-(1H-indol-3-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
CID 27040696
4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 26868103
1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 127028216
4-(1H-indol-3-yl)-1-morpholin-4-ylbutan-1-one
CID 645040
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 27808939
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-anilinopiperidin-1-yl)-4-(1H-indol-3-yl)butan-1-one
CID 47051691

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one (CID 26660355) is 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one is O=C(CCCc1c[nH]c2ccccc12)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The InChIKey is CGXAGYKNKQLICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c23-17-8-9-20(21(14-17)27(29)30)25-10-12-26(13-11-25)22(28)7-3-4-16-15-24-19-6-2-1-5-18(16)19/h1-2,5-6,8-9,14-15,24H,3-4,7,10-13H2.
What are the key properties of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one has a molecular weight of 426.90 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 26660355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).