1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C23H19NO6S — CID 2115188

IUPAC1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(OCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C23H19NO6S/c25-23(28-14-16-8-9-21-22(12-16)30-15-29-21)18-5-3-6-19(13-18)31(26,27)24-11-10-17-4-1-2-7-20(17)24/h1-9,12-13H,10-11,14-15H2
InChIKeyUXTDFZZZBQRHLK-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.52
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 2115188) has the molecular formula C23H19NO6S and a molecular weight of 437.47 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID2115188
Molecular FormulaC23H19NO6S
Molecular Weight437.47 g/mol
Exact Mass437.09
IUPAC Name1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(OCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C23H19NO6S/c25-23(28-14-16-8-9-21-22(12-16)30-15-29-21)18-5-3-6-19(13-18)31(26,27)24-11-10-17-4-1-2-7-20(17)24/h1-9,12-13H,10-11,14-15H2
InChIKeyUXTDFZZZBQRHLK-UHFFFAOYSA-N
XLogP3.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate 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-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2338041
(3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2103147
(2-chlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551424
(2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406084
2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086
pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 40711757
[2-(methylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8663402
(4-aminoquinazolin-2-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 27913355
[2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 23960074
(2-anilino-2-oxoethyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551453
[2-(tert-butylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406740
[2-(cyclohexylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551475

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 2115188) is 1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is O=C(OCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is UXTDFZZZBQRHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6S/c25-23(28-14-16-8-9-21-22(12-16)30-15-29-21)18-5-3-6-19(13-18)31(26,27)24-11-10-17-4-1-2-7-20(17)24/h1-9,12-13H,10-11,14-15H2.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 437.47 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2115188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).