S-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate

C25H18Cl3NO3S — CID 22765709

IUPACS-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate
SMILESCOc1ccc2c(c1)c(CC(=O)Sc1cc(Cl)ccc1Cl)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H18Cl3NO3S/c1-14-19(13-24(30)33-23-11-17(27)7-9-21(23)28)20-12-18(32-2)8-10-22(20)29(14)25(31)15-3-5-16(26)6-4-15/h3-12H,13H2,1-2H3
InChIKeyAUOJZJKEMJZWDG-UHFFFAOYSA-N
MW518.85 g/mol
LogP7.47
Rot. Bonds5

About S-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate

S-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate (PubChem CID 22765709) has the molecular formula C25H18Cl3NO3S and a molecular weight of 518.85 g/mol. Its IUPAC name is S-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate.

Molecular Properties

Compound NameS-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate
PubChem CID22765709
Molecular FormulaC25H18Cl3NO3S
Molecular Weight518.85 g/mol
Exact Mass517.01
IUPAC NameS-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate
SMILESCOc1ccc2c(c1)c(CC(=O)Sc1cc(Cl)ccc1Cl)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H18Cl3NO3S/c1-14-19(13-24(30)33-23-11-17(27)7-9-21(23)28)20-12-18(32-2)8-10-22(20)29(14)25(31)15-3-5-16(26)6-4-15/h3-12H,13H2,1-2H3
InChIKeyAUOJZJKEMJZWDG-UHFFFAOYSA-N
XLogP7.47
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.85
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate 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

(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
CID 70587994
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 24825528
(4-chlorophenyl)-[3-(2,3-dihydroxypropyl)-5-methoxy-2-methylindol-1-yl]methanone
CID 154158103
azane;bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);platinum(4+);dichloride
CID 86298531
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3-hydroxypropanoic acid
CID 6916018
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
CID 70378051
N'-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]propanehydrazide
CID 2476194
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-methylsulfonylacetamide
CID 12658319
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(3-methoxypropyl)acetamide
CID 27556066
(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]propanamide;ethane
CID 143546057

Frequently Asked Questions

What is the IUPAC name of S-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate?
The IUPAC name of S-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate (CID 22765709) is S-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate.
What is the SMILES notation for S-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate?
The canonical SMILES for S-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate is COc1ccc2c(c1)c(CC(=O)Sc1cc(Cl)ccc1Cl)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of S-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate?
The InChIKey is AUOJZJKEMJZWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl3NO3S/c1-14-19(13-24(30)33-23-11-17(27)7-9-21(23)28)20-12-18(32-2)8-10-22(20)29(14)25(31)15-3-5-16(26)6-4-15/h3-12H,13H2,1-2H3.
What are the key properties of S-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate?
S-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate has a molecular weight of 518.85 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate is sourced from PubChem (CID 22765709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).