ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylate

C25H30FN3O4S — CID 130340922

IUPACethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(-c1cc(S(=O)(=O)N(C)C)ccc1C)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C25H30FN3O4S/c1-6-33-25(30)18-8-10-23-22(13-18)24(17(3)29(23)15-19(26)11-12-27)21-14-20(9-7-16(21)2)34(31,32)28(4)5/h7-11,13-14H,6,12,15,27H2,1-5H3/b19-11-
InChIKeyAYOBNOKYKOMHDO-ODLFYWEKSA-N
MW487.60 g/mol
LogP4.16
Rot. Bonds8

About ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylate

ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylate (PubChem CID 130340922) has the molecular formula C25H30FN3O4S and a molecular weight of 487.60 g/mol. Its IUPAC name is ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylate
PubChem CID130340922
Molecular FormulaC25H30FN3O4S
Molecular Weight487.60 g/mol
Exact Mass487.19
IUPAC Nameethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(-c1cc(S(=O)(=O)N(C)C)ccc1C)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C25H30FN3O4S/c1-6-33-25(30)18-8-10-23-22(13-18)24(17(3)29(23)15-19(26)11-12-27)21-14-20(9-7-16(21)2)34(31,32)28(4)5/h7-11,13-14H,6,12,15,27H2,1-5H3/b19-11-
InChIKeyAYOBNOKYKOMHDO-ODLFYWEKSA-N
XLogP4.16
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylate with MolForge

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Related Compounds

CID 65776
CID 65776
CID 44192213
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CID 44193525
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CID 44214070
CID 44214070
CID 57395481
CID 57395481
CID 57395483
CID 57395483
CID 57399011
CID 57399011
CID 57402501
CID 57402501
CID 71074907
CID 71074907
CID 130302628
CID 130302628
CID 130302629
CID 130302629
CID 140959818
CID 140959818

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylate?
The IUPAC name of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylate (CID 130340922) is ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylate is CCOC(=O)c1ccc2c(c1)c(-c1cc(S(=O)(=O)N(C)C)ccc1C)c(C)n2C/C(F)=C/CN.
What is the InChIKey of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylate?
The InChIKey is AYOBNOKYKOMHDO-ODLFYWEKSA-N. The full InChI is InChI=1S/C25H30FN3O4S/c1-6-33-25(30)18-8-10-23-22(13-18)24(17(3)29(23)15-19(26)11-12-27)21-14-20(9-7-16(21)2)34(31,32)28(4)5/h7-11,13-14H,6,12,15,27H2,1-5H3/b19-11-.
What are the key properties of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylate?
ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 4.16, 8 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]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylate is sourced from PubChem (CID 130340922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).