[4-[5-acetyloxy-1-(benzenesulfonyl)-3-chloroindol-2-yl]phenyl] acetate

C24H18ClNO6S — CID 10051000

IUPAC[4-[5-acetyloxy-1-(benzenesulfonyl)-3-chloroindol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2c(Cl)c3cc(OC(C)=O)ccc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H18ClNO6S/c1-15(27)31-18-10-8-17(9-11-18)24-23(25)21-14-19(32-16(2)28)12-13-22(21)26(24)33(29,30)20-6-4-3-5-7-20/h3-14H,1-2H3
InChIKeyWZNNBONGMZQGDA-UHFFFAOYSA-N
MW483.93 g/mol
LogP5.05
Rot. Bonds5

About [4-[5-acetyloxy-1-(benzenesulfonyl)-3-chloroindol-2-yl]phenyl] acetate

[4-[5-acetyloxy-1-(benzenesulfonyl)-3-chloroindol-2-yl]phenyl] acetate (PubChem CID 10051000) has the molecular formula C24H18ClNO6S and a molecular weight of 483.93 g/mol. Its IUPAC name is [4-[5-acetyloxy-1-(benzenesulfonyl)-3-chloroindol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[5-acetyloxy-1-(benzenesulfonyl)-3-chloroindol-2-yl]phenyl] acetate
PubChem CID10051000
Molecular FormulaC24H18ClNO6S
Molecular Weight483.93 g/mol
Exact Mass483.05
IUPAC Name[4-[5-acetyloxy-1-(benzenesulfonyl)-3-chloroindol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2c(Cl)c3cc(OC(C)=O)ccc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H18ClNO6S/c1-15(27)31-18-10-8-17(9-11-18)24-23(25)21-14-19(32-16(2)28)12-13-22(21)26(24)33(29,30)20-6-4-3-5-7-20/h3-14H,1-2H3
InChIKeyWZNNBONGMZQGDA-UHFFFAOYSA-N
XLogP5.05
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.93
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[5-acetyloxy-1-(benzenesulfonyl)-3-chloroindol-2-yl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[5-acetyloxy-1-(benzenesulfonyl)-3-chloroindol-2-yl]phenyl] acetate?
The IUPAC name of [4-[5-acetyloxy-1-(benzenesulfonyl)-3-chloroindol-2-yl]phenyl] acetate (CID 10051000) is [4-[5-acetyloxy-1-(benzenesulfonyl)-3-chloroindol-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[5-acetyloxy-1-(benzenesulfonyl)-3-chloroindol-2-yl]phenyl] acetate?
The canonical SMILES for [4-[5-acetyloxy-1-(benzenesulfonyl)-3-chloroindol-2-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2c(Cl)c3cc(OC(C)=O)ccc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[5-acetyloxy-1-(benzenesulfonyl)-3-chloroindol-2-yl]phenyl] acetate?
The InChIKey is WZNNBONGMZQGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO6S/c1-15(27)31-18-10-8-17(9-11-18)24-23(25)21-14-19(32-16(2)28)12-13-22(21)26(24)33(29,30)20-6-4-3-5-7-20/h3-14H,1-2H3.
What are the key properties of [4-[5-acetyloxy-1-(benzenesulfonyl)-3-chloroindol-2-yl]phenyl] acetate?
[4-[5-acetyloxy-1-(benzenesulfonyl)-3-chloroindol-2-yl]phenyl] acetate has a molecular weight of 483.93 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-acetyloxy-1-(benzenesulfonyl)-3-chloroindol-2-yl]phenyl] acetate is sourced from PubChem (CID 10051000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).