methyl (Z)-2-acetamido-3-[1-(benzenesulfonyl)-4-fluoroindol-3-yl]prop-2-enoate

C20H17FN2O5S — CID 134906757

IUPACmethyl (Z)-2-acetamido-3-[1-(benzenesulfonyl)-4-fluoroindol-3-yl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1cn(S(=O)(=O)c2ccccc2)c2cccc(F)c12)NC(C)=O
InChIInChI=1S/C20H17FN2O5S/c1-13(24)22-17(20(25)28-2)11-14-12-23(18-10-6-9-16(21)19(14)18)29(26,27)15-7-4-3-5-8-15/h3-12H,1-2H3,(H,22,24)/b17-11-
InChIKeyOQRPSFCWRYMJGG-BOPFTXTBSA-N
MW416.43 g/mol
LogP2.67
Rot. Bonds5

About methyl (Z)-2-acetamido-3-[1-(benzenesulfonyl)-4-fluoroindol-3-yl]prop-2-enoate

methyl (Z)-2-acetamido-3-[1-(benzenesulfonyl)-4-fluoroindol-3-yl]prop-2-enoate (PubChem CID 134906757) has the molecular formula C20H17FN2O5S and a molecular weight of 416.43 g/mol. Its IUPAC name is methyl (Z)-2-acetamido-3-[1-(benzenesulfonyl)-4-fluoroindol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-acetamido-3-[1-(benzenesulfonyl)-4-fluoroindol-3-yl]prop-2-enoate
PubChem CID134906757
Molecular FormulaC20H17FN2O5S
Molecular Weight416.43 g/mol
Exact Mass416.08
IUPAC Namemethyl (Z)-2-acetamido-3-[1-(benzenesulfonyl)-4-fluoroindol-3-yl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1cn(S(=O)(=O)c2ccccc2)c2cccc(F)c12)NC(C)=O
InChIInChI=1S/C20H17FN2O5S/c1-13(24)22-17(20(25)28-2)11-14-12-23(18-10-6-9-16(21)19(14)18)29(26,27)15-7-4-3-5-8-15/h3-12H,1-2H3,(H,22,24)/b17-11-
InChIKeyOQRPSFCWRYMJGG-BOPFTXTBSA-N
XLogP2.67
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[Benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 23661689
2-[3-[2-[(3,5-Ditritiophenyl)methyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 44443308
(E)-N-hydroxy-3-[4-[2-(1-methylindol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide
CID 118712709
5-[1-(Benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one
CID 155531183
5-[1-(Benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one
CID 155533590
(E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]-N-hydroxyprop-2-enamide
CID 53464579
(E)-3-[1-(benzenesulfonyl)indol-3-yl]-N-hydroxyprop-2-enamide
CID 53464704
2-Acetylamino-3-(1H-indol-3-yl)-acrylic acid methyl ester
CID 5291579
[3-(1-Benzenesulfonyl-1H-pyrrol-2-ylmethyl)-5-fluoro-2-methyl-indol-1-yl]-acetic acid
CID 11856120
N-[2-(1H-indol-3-yl)ethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 2572756
methyl 2-(acetylamino)-3-(1H-indol-3-yl)acrylate
CID 5390934
N1-(2-(1H-indol-3-yl)ethyl)-N2-((3-((4-fluorophenyl)sulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 12005877

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-acetamido-3-[1-(benzenesulfonyl)-4-fluoroindol-3-yl]prop-2-enoate?
The IUPAC name of methyl (Z)-2-acetamido-3-[1-(benzenesulfonyl)-4-fluoroindol-3-yl]prop-2-enoate (CID 134906757) is methyl (Z)-2-acetamido-3-[1-(benzenesulfonyl)-4-fluoroindol-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-acetamido-3-[1-(benzenesulfonyl)-4-fluoroindol-3-yl]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-acetamido-3-[1-(benzenesulfonyl)-4-fluoroindol-3-yl]prop-2-enoate is COC(=O)/C(=C/c1cn(S(=O)(=O)c2ccccc2)c2cccc(F)c12)NC(C)=O.
What is the InChIKey of methyl (Z)-2-acetamido-3-[1-(benzenesulfonyl)-4-fluoroindol-3-yl]prop-2-enoate?
The InChIKey is OQRPSFCWRYMJGG-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H17FN2O5S/c1-13(24)22-17(20(25)28-2)11-14-12-23(18-10-6-9-16(21)19(14)18)29(26,27)15-7-4-3-5-8-15/h3-12H,1-2H3,(H,22,24)/b17-11-.
What are the key properties of methyl (Z)-2-acetamido-3-[1-(benzenesulfonyl)-4-fluoroindol-3-yl]prop-2-enoate?
methyl (Z)-2-acetamido-3-[1-(benzenesulfonyl)-4-fluoroindol-3-yl]prop-2-enoate has a molecular weight of 416.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-acetamido-3-[1-(benzenesulfonyl)-4-fluoroindol-3-yl]prop-2-enoate is sourced from PubChem (CID 134906757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).