amino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate

C17H13FN2O4S — CID 67561854

IUPACamino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate
SMILESNOC(=O)/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H13FN2O4S/c18-14-3-5-15(6-4-14)25(22,23)20-10-9-13-11-12(1-7-16(13)20)2-8-17(21)24-19/h1-11H,19H2/b8-2+
InChIKeyZYIQONBFLZDWGF-KRXBUXKQSA-N
MW360.37 g/mol
LogP2.45
Rot. Bonds4

About amino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate

amino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate (PubChem CID 67561854) has the molecular formula C17H13FN2O4S and a molecular weight of 360.37 g/mol. Its IUPAC name is amino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameamino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate
PubChem CID67561854
Molecular FormulaC17H13FN2O4S
Molecular Weight360.37 g/mol
Exact Mass360.06
IUPAC Nameamino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate
SMILESNOC(=O)/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H13FN2O4S/c18-14-3-5-15(6-4-14)25(22,23)20-10-9-13-11-12(1-7-16(13)20)2-8-17(21)24-19/h1-11H,19H2/b8-2+
InChIKeyZYIQONBFLZDWGF-KRXBUXKQSA-N
XLogP2.45
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino (E)-3-[1-(3,4-dimethoxyphenyl)sulfonylindol-5-yl]prop-2-enoate
CID 67563232
amino (E)-3-(1-phenylindol-5-yl)prop-2-enoate
CID 58460261
3-[1-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
CID 123264890
amino 3-(1-benzylindol-5-yl)prop-2-enoate
CID 76793084
3-[1-(benzenesulfonyl)indol-5-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 71953015
tert-butyl 3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate
CID 123993384
4-(4-fluorophenyl)-2-[2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid
CID 67337489
4-(4-fluorophenyl)-2-[(E)-2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid
CID 67337484
bis(amino 1-benzylindole-5-carboxylate);amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-nitrophenyl)methyl]indol-5-yl]prop-2-enoate
CID 160937252
methyl (E)-3-(1-methylindol-5-yl)prop-2-enoate
CID 67563454
5-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylindole;bis(carbon dioxide);5-ethenyl-1-(4-methylphenyl)sulfonylindole
CID 158395307
N,N-dimethyl-1-(4-methylphenyl)sulfonylindole-5-carboxamide
CID 175152929

Frequently Asked Questions

What is the IUPAC name of amino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate?
The IUPAC name of amino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate (CID 67561854) is amino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate.
What is the SMILES notation for amino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate?
The canonical SMILES for amino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate is NOC(=O)/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of amino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate?
The InChIKey is ZYIQONBFLZDWGF-KRXBUXKQSA-N. The full InChI is InChI=1S/C17H13FN2O4S/c18-14-3-5-15(6-4-14)25(22,23)20-10-9-13-11-12(1-7-16(13)20)2-8-17(21)24-19/h1-11H,19H2/b8-2+.
What are the key properties of amino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate?
amino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate has a molecular weight of 360.37 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate is sourced from PubChem (CID 67561854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).