3-(4-methylphenyl)sulfonyloxypropyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2,4-dimethylindol-3-yl]acetate

C30H30ClNO7S — CID 22081112

IUPAC3-(4-methylphenyl)sulfonyloxypropyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2,4-dimethylindol-3-yl]acetate
SMILESCOc1ccc2c(c1C)c(CC(=O)OCCCOS(=O)(=O)c1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H30ClNO7S/c1-19-6-12-24(13-7-19)40(35,36)39-17-5-16-38-28(33)18-25-21(3)32(30(34)22-8-10-23(31)11-9-22)26-14-15-27(37-4)20(2)29(25)26/h6-15H,5,16-18H2,1-4H3
InChIKeyWWQWOKIBNVVTJL-UHFFFAOYSA-N
MW584.09 g/mol
LogP5.80
Rot. Bonds10

About 3-(4-methylphenyl)sulfonyloxypropyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2,4-dimethylindol-3-yl]acetate

3-(4-methylphenyl)sulfonyloxypropyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2,4-dimethylindol-3-yl]acetate (PubChem CID 22081112) has the molecular formula C30H30ClNO7S and a molecular weight of 584.09 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyloxypropyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2,4-dimethylindol-3-yl]acetate.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyloxypropyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2,4-dimethylindol-3-yl]acetate
PubChem CID22081112
Molecular FormulaC30H30ClNO7S
Molecular Weight584.09 g/mol
Exact Mass583.14
IUPAC Name3-(4-methylphenyl)sulfonyloxypropyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2,4-dimethylindol-3-yl]acetate
SMILESCOc1ccc2c(c1C)c(CC(=O)OCCCOS(=O)(=O)c1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H30ClNO7S/c1-19-6-12-24(13-7-19)40(35,36)39-17-5-16-38-28(33)18-25-21(3)32(30(34)22-8-10-23(31)11-9-22)26-14-15-27(37-4)20(2)29(25)26/h6-15H,5,16-18H2,1-4H3
InChIKeyWWQWOKIBNVVTJL-UHFFFAOYSA-N
XLogP5.80
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.09
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-(4-methylphenyl)sulfonyloxypropyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2,4-dimethylindol-3-yl]acetate 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-[1-(4-chlorobenzoyl)-4-methoxy-2-methylindol-3-yl]oxy-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-4-methoxy-2-methylindol-3-yl]acetate
CID 67638409
2-[4-chloro-1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69487991
methyl 2-[4-amino-1-(4-chlorobenzoyl)-5-(1-hydroxyethyl)-2-methylindol-3-yl]acetate
CID 89057194
2-(dimethylamino)ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658356
2-piperidin-1-ylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658359
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
methyl 2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91081498
propan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate
CID 21136124
propan-2-yl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91359129
propan-2-yl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 90827726
zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate
CID 11848042
propyl 2-[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 90753955

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyloxypropyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2,4-dimethylindol-3-yl]acetate?
The IUPAC name of 3-(4-methylphenyl)sulfonyloxypropyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2,4-dimethylindol-3-yl]acetate (CID 22081112) is 3-(4-methylphenyl)sulfonyloxypropyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2,4-dimethylindol-3-yl]acetate.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyloxypropyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2,4-dimethylindol-3-yl]acetate?
The canonical SMILES for 3-(4-methylphenyl)sulfonyloxypropyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2,4-dimethylindol-3-yl]acetate is COc1ccc2c(c1C)c(CC(=O)OCCCOS(=O)(=O)c1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyloxypropyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2,4-dimethylindol-3-yl]acetate?
The InChIKey is WWQWOKIBNVVTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClNO7S/c1-19-6-12-24(13-7-19)40(35,36)39-17-5-16-38-28(33)18-25-21(3)32(30(34)22-8-10-23(31)11-9-22)26-14-15-27(37-4)20(2)29(25)26/h6-15H,5,16-18H2,1-4H3.
What are the key properties of 3-(4-methylphenyl)sulfonyloxypropyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2,4-dimethylindol-3-yl]acetate?
3-(4-methylphenyl)sulfonyloxypropyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2,4-dimethylindol-3-yl]acetate has a molecular weight of 584.09 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyloxypropyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2,4-dimethylindol-3-yl]acetate is sourced from PubChem (CID 22081112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).