2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide

C20H15FN4OS — CID 2983602

IUPAC2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide
SMILESN#CC(=Cc1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12)C(N)=S
InChIInChI=1S/C20H15FN4OS/c21-15-5-7-16(8-6-15)24-19(26)12-25-11-14(9-13(10-22)20(23)27)17-3-1-2-4-18(17)25/h1-9,11H,12H2,(H2,23,27)(H,24,26)
InChIKeyAMQFQFSBANWLLB-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.61
Rot. Bonds5

About 2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide

2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 2983602) has the molecular formula C20H15FN4OS and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID2983602
Molecular FormulaC20H15FN4OS
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide
SMILESN#CC(=Cc1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12)C(N)=S
InChIInChI=1S/C20H15FN4OS/c21-15-5-7-16(8-6-15)24-19(26)12-25-11-14(9-13(10-22)20(23)27)17-3-1-2-4-18(17)25/h1-9,11H,12H2,(H2,23,27)(H,24,26)
InChIKeyAMQFQFSBANWLLB-UHFFFAOYSA-N
XLogP3.61
TPSA83.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.61
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 3801482
methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1097971
(E)-3-[1-(2-amino-2-oxoethyl)indol-3-yl]-2-cyano-N-phenylprop-2-enamide
CID 839222
(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 6117816
3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid
CID 3612711
N-(4-cyanophenyl)-2-(3-formylindol-1-yl)acetamide
CID 4171162
2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273878
2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 7328638
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
2-[3-[(E)-2-cyano-3-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11530944
2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67274415
N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 3654678

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide (CID 2983602) is 2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide is N#CC(=Cc1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12)C(N)=S.
What is the InChIKey of 2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is AMQFQFSBANWLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4OS/c21-15-5-7-16(8-6-15)24-19(26)12-25-11-14(9-13(10-22)20(23)27)17-3-1-2-4-18(17)25/h1-9,11H,12H2,(H2,23,27)(H,24,26).
What are the key properties of 2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide?
2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 378.43 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2983602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).