[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate

C26H20N2O6S — CID 16507363

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)OCC(=O)c1c[nH]c2ccccc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C26H20N2O6S/c29-21(19-12-27-20-7-3-1-5-17(19)20)13-32-26(31)18-6-2-4-8-24(18)35-14-25(30)28-16-9-10-22-23(11-16)34-15-33-22/h1-12,27H,13-15H2,(H,28,30)
InChIKeyPRVADVBLUQBJTB-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.67
Rot. Bonds8

About [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 16507363) has the molecular formula C26H20N2O6S and a molecular weight of 488.52 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID16507363
Molecular FormulaC26H20N2O6S
Molecular Weight488.52 g/mol
Exact Mass488.10
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)OCC(=O)c1c[nH]c2ccccc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C26H20N2O6S/c29-21(19-12-27-20-7-3-1-5-17(19)20)13-32-26(31)18-6-2-4-8-24(18)35-14-25(30)28-16-9-10-22-23(11-16)34-15-33-22/h1-12,27H,13-15H2,(H,28,30)
InChIKeyPRVADVBLUQBJTB-UHFFFAOYSA-N
XLogP4.67
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate 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-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 42106704
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 55308465
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 17476685
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502182
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2645169
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
CID 17429171
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 40943389
(1-phenylpyrazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 24577146
N-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide
CID 120506749
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide
CID 17411906
2-(1,3-benzodioxol-5-yloxy)-1-(1H-indol-3-yl)ethanone
CID 2989682

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate (CID 16507363) is [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate is O=C(CSc1ccccc1C(=O)OCC(=O)c1c[nH]c2ccccc12)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is PRVADVBLUQBJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6S/c29-21(19-12-27-20-7-3-1-5-17(19)20)13-32-26(31)18-6-2-4-8-24(18)35-14-25(30)28-16-9-10-22-23(11-16)34-15-33-22/h1-12,27H,13-15H2,(H,28,30).
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 488.52 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 16507363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).