2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide

C16H15N3O3S — CID 4115390

IUPAC2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide
SMILESN#CC(=Cc1c[nH]c2ccccc12)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H15N3O3S/c17-8-11(16(20)19-13-5-6-23(21,22)10-13)7-12-9-18-15-4-2-1-3-14(12)15/h1-4,7,9,13,18H,5-6,10H2,(H,19,20)
InChIKeyOADZEGODWPLJRE-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.38
Rot. Bonds3

About 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide

2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide (PubChem CID 4115390) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide
PubChem CID4115390
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide
SMILESN#CC(=Cc1c[nH]c2ccccc12)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H15N3O3S/c17-8-11(16(20)19-13-5-6-23(21,22)10-13)7-12-9-18-15-4-2-1-3-14(12)15/h1-4,7,9,13,18H,5-6,10H2,(H,19,20)
InChIKeyOADZEGODWPLJRE-UHFFFAOYSA-N
XLogP1.38
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-cyclopentyl-3-(1H-indol-3-yl)prop-2-enamide
CID 23476689
(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide
CID 1181989
2-cyano-3-(1H-indol-3-yl)-N-phenylprop-2-enamide
CID 959247
3-[2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-1H-indole-6-carboxylic acid
CID 136556133
(2E,4E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-5-phenylpenta-2,4-dienamide
CID 6181558
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 44615006
(Z)-N-(4-chlorophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
CID 760976
(E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 6859437
N-(1,1-dioxothiolan-3-yl)-2-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-2-oxoacetamide
CID 42652919
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
CID 44615442
2-cyano-3-(1H-indol-3-yl)-N-(2-phenylethyl)prop-2-enamide
CID 842168
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 44615016

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide (CID 4115390) is 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide is N#CC(=Cc1c[nH]c2ccccc12)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide?
The InChIKey is OADZEGODWPLJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c17-8-11(16(20)19-13-5-6-23(21,22)10-13)7-12-9-18-15-4-2-1-3-14(12)15/h1-4,7,9,13,18H,5-6,10H2,(H,19,20).
What are the key properties of 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide?
2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide has a molecular weight of 329.38 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide is sourced from PubChem (CID 4115390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).