2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide

C21H21N3O3S — CID 135776758

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)N/N=C/c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C21H21N3O3S/c25-20(12-15-10-11-28(26,27)14-15)24-22-13-18-17-8-4-5-9-19(17)23-21(18)16-6-2-1-3-7-16/h1-9,13,15,23H,10-12,14H2,(H,24,25)/b22-13+/t15-/m0/s1
InChIKeyUDWLUVGCSSDVDR-NSMHLIOHSA-N
MW395.48 g/mol
LogP3.11
Rot. Bonds5

About 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide

2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide (PubChem CID 135776758) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide
PubChem CID135776758
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)N/N=C/c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C21H21N3O3S/c25-20(12-15-10-11-28(26,27)14-15)24-22-13-18-17-8-4-5-9-19(17)23-21(18)16-6-2-1-3-7-16/h1-9,13,15,23H,10-12,14H2,(H,24,25)/b22-13+/t15-/m0/s1
InChIKeyUDWLUVGCSSDVDR-NSMHLIOHSA-N
XLogP3.11
TPSA91.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 8867086
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 8866124
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 8866772
2-(2-oxoazepan-1-yl)-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide
CID 135725807
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 8866343
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 8866837
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 8865429
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8865973
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 84858367
2-(2-chlorophenoxy)-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide
CID 135674723
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 8865692
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 8865960

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide (CID 135776758) is 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide is O=C(C[C@@H]1CCS(=O)(=O)C1)N/N=C/c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide?
The InChIKey is UDWLUVGCSSDVDR-NSMHLIOHSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-20(12-15-10-11-28(26,27)14-15)24-22-13-18-17-8-4-5-9-19(17)23-21(18)16-6-2-1-3-7-16/h1-9,13,15,23H,10-12,14H2,(H,24,25)/b22-13+/t15-/m0/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide?
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide has a molecular weight of 395.48 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 135776758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).