1-(4-chloro-1H-indol-3-yl)-2-[4-(4-pyridin-2-yl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione

C26H21ClN4O3S — CID 506371

IUPAC1-(4-chloro-1H-indol-3-yl)-2-[4-(4-pyridin-2-yl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccc(-c3ccccn3)cc2S)CC1)c1c[nH]c2cccc(Cl)c12
InChIInChI=1S/C26H21ClN4O3S/c27-19-4-3-6-21-23(19)18(15-29-21)24(32)26(34)31-12-10-30(11-13-31)25(33)17-8-7-16(14-22(17)35)20-5-1-2-9-28-20/h1-9,14-15,29,35H,10-13H2
InChIKeyUYUWWXDBHQCPHT-UHFFFAOYSA-N
MW505.00 g/mol
LogP4.34
Rot. Bonds4

About 1-(4-chloro-1H-indol-3-yl)-2-[4-(4-pyridin-2-yl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione

1-(4-chloro-1H-indol-3-yl)-2-[4-(4-pyridin-2-yl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 506371) has the molecular formula C26H21ClN4O3S and a molecular weight of 505.00 g/mol. Its IUPAC name is 1-(4-chloro-1H-indol-3-yl)-2-[4-(4-pyridin-2-yl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-chloro-1H-indol-3-yl)-2-[4-(4-pyridin-2-yl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID506371
Molecular FormulaC26H21ClN4O3S
Molecular Weight505.00 g/mol
Exact Mass504.10
IUPAC Name1-(4-chloro-1H-indol-3-yl)-2-[4-(4-pyridin-2-yl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccc(-c3ccccn3)cc2S)CC1)c1c[nH]c2cccc(Cl)c12
InChIInChI=1S/C26H21ClN4O3S/c27-19-4-3-6-21-23(19)18(15-29-21)24(32)26(34)31-12-10-30(11-13-31)25(33)17-8-7-16(14-22(17)35)20-5-1-2-9-28-20/h1-9,14-15,29,35H,10-13H2
InChIKeyUYUWWXDBHQCPHT-UHFFFAOYSA-N
XLogP4.34
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.00
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(4-chloro-1H-indol-3-yl)-2-[4-(4-pyridin-2-yl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione 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

2-(4-chloro-1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone
CID 146091114
1-(4-benzoylpiperazin-1-yl)-2-(5,6-dichloro-1H-indol-3-yl)ethane-1,2-dione
CID 506235
1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 59693927
1-(2-chloro-5-pyridin-2-ylbenzoyl)piperidine-3-carboxylic acid
CID 120512590
(4-chloro-1H-indol-3-yl)-phenylmethanone
CID 12030231
(4-chloro-1H-indol-3-yl)-(2-methyl-3-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone
CID 146457879
[5-amino-4-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyridin-1-yl]-(4-chloro-1H-indol-3-yl)methanone
CID 146515549
(E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852039
(8-chloro-2-pyridin-2-ylquinolin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 17371778
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 4245594
1-(4-benzoylpiperazin-1-yl)-2-(4-methyl-7-pyrimidin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 59113457
potassium;1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;phenyl(piperazin-1-yl)methanone
CID 158838679

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1H-indol-3-yl)-2-[4-(4-pyridin-2-yl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-chloro-1H-indol-3-yl)-2-[4-(4-pyridin-2-yl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione (CID 506371) is 1-(4-chloro-1H-indol-3-yl)-2-[4-(4-pyridin-2-yl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-chloro-1H-indol-3-yl)-2-[4-(4-pyridin-2-yl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-chloro-1H-indol-3-yl)-2-[4-(4-pyridin-2-yl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccc(-c3ccccn3)cc2S)CC1)c1c[nH]c2cccc(Cl)c12.
What is the InChIKey of 1-(4-chloro-1H-indol-3-yl)-2-[4-(4-pyridin-2-yl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is UYUWWXDBHQCPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3S/c27-19-4-3-6-21-23(19)18(15-29-21)24(32)26(34)31-12-10-30(11-13-31)25(33)17-8-7-16(14-22(17)35)20-5-1-2-9-28-20/h1-9,14-15,29,35H,10-13H2.
What are the key properties of 1-(4-chloro-1H-indol-3-yl)-2-[4-(4-pyridin-2-yl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione?
1-(4-chloro-1H-indol-3-yl)-2-[4-(4-pyridin-2-yl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 505.00 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1H-indol-3-yl)-2-[4-(4-pyridin-2-yl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 506371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).