ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-methylsulfonylphenyl)indole-5-carboxylate

C23H25FN2O4S — CID 130340921

IUPACethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-methylsulfonylphenyl)indole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(-c1cccc(S(C)(=O)=O)c1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C23H25FN2O4S/c1-4-30-23(27)17-8-9-21-20(13-17)22(15(2)26(21)14-18(24)10-11-25)16-6-5-7-19(12-16)31(3,28)29/h5-10,12-13H,4,11,14,25H2,1-3H3/b18-10-
InChIKeyHLBARMATWYKFAL-ZDLGFXPLSA-N
MW444.53 g/mol
LogP4.01
Rot. Bonds7

About ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-methylsulfonylphenyl)indole-5-carboxylate

ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-methylsulfonylphenyl)indole-5-carboxylate (PubChem CID 130340921) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-methylsulfonylphenyl)indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-methylsulfonylphenyl)indole-5-carboxylate
PubChem CID130340921
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Nameethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-methylsulfonylphenyl)indole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(-c1cccc(S(C)(=O)=O)c1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C23H25FN2O4S/c1-4-30-23(27)17-8-9-21-20(13-17)22(15(2)26(21)14-18(24)10-11-25)16-6-5-7-19(12-16)31(3,28)29/h5-10,12-13H,4,11,14,25H2,1-3H3/b18-10-
InChIKeyHLBARMATWYKFAL-ZDLGFXPLSA-N
XLogP4.01
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-methylsulfonylphenyl)indole-5-carboxylate with MolForge

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Related Compounds

Indocate
CID 65776
Tipindole
CID 65595
CID 2831581
CID 2831581
4-(2-Ethyl-6-fluoro-3-{1-[3-(4-fluoro-phenylsulfanyl)-propyl]-piperidin-4-YL}-indol-1-YL)-benzoic acid ethyl ester
CID 11952525
Methyl 9-(3-morpholinosulfonylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 44192213
Methyl 9-[3-(dimethylsulfamoyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 44193525
2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfonylamino-phenyl)-butylamino]-ethyl}-1H-indole-5-carboxylic acid ethyl ester
CID 44214070
Methyl 9-[3-(azetidin-1-ylsulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395481
Methyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395483
Methyl 9-[3-[(3,5-difluorophenyl)sulfonylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57399011
ethyl 9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole-3-carboxylate
CID 57402501
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylic acid;hydrochloride
CID 130302628

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-methylsulfonylphenyl)indole-5-carboxylate?
The IUPAC name of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-methylsulfonylphenyl)indole-5-carboxylate (CID 130340921) is ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-methylsulfonylphenyl)indole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-methylsulfonylphenyl)indole-5-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-methylsulfonylphenyl)indole-5-carboxylate is CCOC(=O)c1ccc2c(c1)c(-c1cccc(S(C)(=O)=O)c1)c(C)n2C/C(F)=C/CN.
What is the InChIKey of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-methylsulfonylphenyl)indole-5-carboxylate?
The InChIKey is HLBARMATWYKFAL-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c1-4-30-23(27)17-8-9-21-20(13-17)22(15(2)26(21)14-18(24)10-11-25)16-6-5-7-19(12-16)31(3,28)29/h5-10,12-13H,4,11,14,25H2,1-3H3/b18-10-.
What are the key properties of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-methylsulfonylphenyl)indole-5-carboxylate?
ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-methylsulfonylphenyl)indole-5-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-methylsulfonylphenyl)indole-5-carboxylate is sourced from PubChem (CID 130340921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).