ethyl (E)-3-[3-[1-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethenyl]-1-methylindol-2-yl]prop-2-enoate

C29H27FN2O4S — CID 166175360

IUPACethyl (E)-3-[3-[1-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethenyl]-1-methylindol-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C(=CNS(=O)(=O)c2ccc(C)cc2)c2cccc(F)c2)c2ccccc2n1C
InChIInChI=1S/C29H27FN2O4S/c1-4-36-28(33)17-16-27-29(24-10-5-6-11-26(24)32(27)3)25(21-8-7-9-22(30)18-21)19-31-37(34,35)23-14-12-20(2)13-15-23/h5-19,31H,4H2,1-3H3/b17-16+,25-19?
InChIKeyDRNSSTCLTNSMHA-JOCVSZQYSA-N
MW518.61 g/mol
LogP5.57
Rot. Bonds8

About ethyl (E)-3-[3-[1-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethenyl]-1-methylindol-2-yl]prop-2-enoate

ethyl (E)-3-[3-[1-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethenyl]-1-methylindol-2-yl]prop-2-enoate (PubChem CID 166175360) has the molecular formula C29H27FN2O4S and a molecular weight of 518.61 g/mol. Its IUPAC name is ethyl (E)-3-[3-[1-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethenyl]-1-methylindol-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[1-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethenyl]-1-methylindol-2-yl]prop-2-enoate
PubChem CID166175360
Molecular FormulaC29H27FN2O4S
Molecular Weight518.61 g/mol
Exact Mass518.17
IUPAC Nameethyl (E)-3-[3-[1-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethenyl]-1-methylindol-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C(=CNS(=O)(=O)c2ccc(C)cc2)c2cccc(F)c2)c2ccccc2n1C
InChIInChI=1S/C29H27FN2O4S/c1-4-36-28(33)17-16-27-29(24-10-5-6-11-26(24)32(27)3)25(21-8-7-9-22(30)18-21)19-31-37(34,35)23-14-12-20(2)13-15-23/h5-19,31H,4H2,1-3H3/b17-16+,25-19?
InChIKeyDRNSSTCLTNSMHA-JOCVSZQYSA-N
XLogP5.57
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ramatroban
CID 123879
Cay-10471
CID 11384493
[(3R)-3-{[(4-fluorophenyl)sulfonyl](methyl)amino}-1,2,3,4-tetrahydro-9H-carbazol-9-yl]acetic acid
CID 25817650
[3-((R)-4-Fluoro-benzenesulfonylamino)-1,2,3,4-tetrahydro-carbazol-9-yl]-acetic acid
CID 11545850
3-[3-[(4-Fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 5036
(E)-3-[4-[2-(1,2-dimethylindol-3-yl)ethylsulfamoyl]phenyl]-N-hydroxyprop-2-enamide
CID 118712700
(E)-3-[4-[2-(1-ethyl-2-methylindol-3-yl)ethylsulfamoyl]phenyl]-N-hydroxyprop-2-enamide
CID 118712702
[6-(4-Fluoro-benzenesulfonylamino)-1,2,3,4-tetrahydro-carbazol-9-yl]-acetic acid
CID 44390242
4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 130302637
3-[3-[(4-Fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]indol-1-yl]propanoic acid
CID 18926517
diethyl {[5-(dimethylsulfamoyl)-1-methyl-1H-indol-3-yl]methylidene}propanedioate
CID 3100934
3-{(R)-3-[(4-Fluoro-benzenesulfonyl)-methyl-amino]-1,2,3,4-tetrahydro-carbazol-9-yl}-propionic acid
CID 9802748

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[1-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethenyl]-1-methylindol-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[1-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethenyl]-1-methylindol-2-yl]prop-2-enoate (CID 166175360) is ethyl (E)-3-[3-[1-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethenyl]-1-methylindol-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[1-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethenyl]-1-methylindol-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[1-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethenyl]-1-methylindol-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(C(=CNS(=O)(=O)c2ccc(C)cc2)c2cccc(F)c2)c2ccccc2n1C.
What is the InChIKey of ethyl (E)-3-[3-[1-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethenyl]-1-methylindol-2-yl]prop-2-enoate?
The InChIKey is DRNSSTCLTNSMHA-JOCVSZQYSA-N. The full InChI is InChI=1S/C29H27FN2O4S/c1-4-36-28(33)17-16-27-29(24-10-5-6-11-26(24)32(27)3)25(21-8-7-9-22(30)18-21)19-31-37(34,35)23-14-12-20(2)13-15-23/h5-19,31H,4H2,1-3H3/b17-16+,25-19?.
What are the key properties of ethyl (E)-3-[3-[1-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethenyl]-1-methylindol-2-yl]prop-2-enoate?
ethyl (E)-3-[3-[1-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethenyl]-1-methylindol-2-yl]prop-2-enoate has a molecular weight of 518.61 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[1-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethenyl]-1-methylindol-2-yl]prop-2-enoate is sourced from PubChem (CID 166175360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).