(3E)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C24H28N4O5S — CID 98630277

IUPAC(3E)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C(C)(C)c2ccccc21
InChIInChI=1S/C24H28N4O5S/c1-24(2)21-9-4-5-10-22(21)25(3)23(24)16-19(29)17-26-11-13-27(14-12-26)34(32,33)20-8-6-7-18(15-20)28(30)31/h4-10,15-16H,11-14,17H2,1-3H3/b23-16+
InChIKeyJUHHPRLDQWUDKZ-XQNSMLJCSA-N
MW484.58 g/mol
LogP2.78
Rot. Bonds6

About (3E)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3E)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 98630277) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is (3E)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3E)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID98630277
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name(3E)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C(C)(C)c2ccccc21
InChIInChI=1S/C24H28N4O5S/c1-24(2)21-9-4-5-10-22(21)25(3)23(24)16-19(29)17-26-11-13-27(14-12-26)34(32,33)20-8-6-7-18(15-20)28(30)31/h4-10,15-16H,11-14,17H2,1-3H3/b23-16+
InChIKeyJUHHPRLDQWUDKZ-XQNSMLJCSA-N
XLogP2.78
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3E)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one 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

(3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 34943216
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 3626655
(3Z)-1-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2341625
(3Z)-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 55498674
4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide
CID 15995999
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
(3Z)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 56526157
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
(E)-3-(3-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9496290
(3E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 18291811
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3E)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 98630277) is (3E)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3E)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3E)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C/C(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C(C)(C)c2ccccc21.
What is the InChIKey of (3E)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is JUHHPRLDQWUDKZ-XQNSMLJCSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-24(2)21-9-4-5-10-22(21)25(3)23(24)16-19(29)17-26-11-13-27(14-12-26)34(32,33)20-8-6-7-18(15-20)28(30)31/h4-10,15-16H,11-14,17H2,1-3H3/b23-16+.
What are the key properties of (3E)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3E)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 484.58 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 98630277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).