(4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C22H19NO5S — CID 8881484

IUPAC(4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESCOc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1
InChIInChI=1S/C22H19NO5S/c1-27-18-9-11-19(12-10-18)28-22(24)17-6-4-7-20(15-17)29(25,26)23-14-13-16-5-2-3-8-21(16)23/h2-12,15H,13-14H2,1H3
InChIKeyPGEJEMZHPIBJQO-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.67
Rot. Bonds5

About (4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

(4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 8881484) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is (4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID8881484
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name(4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESCOc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1
InChIInChI=1S/C22H19NO5S/c1-27-18-9-11-19(12-10-18)28-22(24)17-6-4-7-20(15-17)29(25,26)23-14-13-16-5-2-3-8-21(16)23/h2-12,15H,13-14H2,1H3
InChIKeyPGEJEMZHPIBJQO-UHFFFAOYSA-N
XLogP3.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2407728
(4-acetamidophenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 26188182
2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2642201
3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 7062520
[2-(methylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8663402
(4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 2710037
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 98413074
[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 41219131
(2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406084
[2-(tert-butylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406740
N-(2-butoxy-5-methoxyphenyl)-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 55675353

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of (4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 8881484) is (4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for (4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for (4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is COc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1.
What is the InChIKey of (4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is PGEJEMZHPIBJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-27-18-9-11-19(12-10-18)28-22(24)17-6-4-7-20(15-17)29(25,26)23-14-13-16-5-2-3-8-21(16)23/h2-12,15H,13-14H2,1H3.
What are the key properties of (4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
(4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 409.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 8881484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).