N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenoxyacetamide

C26H21N3O4S — CID 19058375

IUPACN-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1cccc(SC2CC(=O)N(c3ccc4cc[nH]c4c3)C2=O)c1
InChIInChI=1S/C26H21N3O4S/c30-24(16-33-20-6-2-1-3-7-20)28-18-5-4-8-21(13-18)34-23-15-25(31)29(26(23)32)19-10-9-17-11-12-27-22(17)14-19/h1-14,23,27H,15-16H2,(H,28,30)
InChIKeyJHDLQBLMCJNWSX-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.61
Rot. Bonds7

About N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenoxyacetamide

N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenoxyacetamide (PubChem CID 19058375) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenoxyacetamide
PubChem CID19058375
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC NameN-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1cccc(SC2CC(=O)N(c3ccc4cc[nH]c4c3)C2=O)c1
InChIInChI=1S/C26H21N3O4S/c30-24(16-33-20-6-2-1-3-7-20)28-18-5-4-8-21(13-18)34-23-15-25(31)29(26(23)32)19-10-9-17-11-12-27-22(17)14-19/h1-14,23,27H,15-16H2,(H,28,30)
InChIKeyJHDLQBLMCJNWSX-UHFFFAOYSA-N
XLogP4.61
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide
CID 19058369
N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 19058383
1-(1H-indol-6-yl)-3-phenylsulfanylpyrrolidine-2,5-dione
CID 19058537
N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 19058365
1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 99129739
1-[3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19057766
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18893985
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18894003
1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 99129536
1-[3-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19057700
2-(4-fluorophenoxy)-N-(1H-indol-6-yl)acetamide
CID 110730844
[2-(2-chlorophenyl)-2-oxoethyl] 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 19058442

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenoxyacetamide?
The IUPAC name of N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenoxyacetamide (CID 19058375) is N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenoxyacetamide?
The canonical SMILES for N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenoxyacetamide is O=C(COc1ccccc1)Nc1cccc(SC2CC(=O)N(c3ccc4cc[nH]c4c3)C2=O)c1.
What is the InChIKey of N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenoxyacetamide?
The InChIKey is JHDLQBLMCJNWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S/c30-24(16-33-20-6-2-1-3-7-20)28-18-5-4-8-21(13-18)34-23-15-25(31)29(26(23)32)19-10-9-17-11-12-27-22(17)14-19/h1-14,23,27H,15-16H2,(H,28,30).
What are the key properties of N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenoxyacetamide?
N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenoxyacetamide has a molecular weight of 471.54 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenoxyacetamide is sourced from PubChem (CID 19058375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).