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

C24H29ClFN3O4S — CID 140959830

IUPACethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccc2c(c1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CN.Cl
InChIInChI=1S/C24H28FN3O4S.ClH/c1-5-32-24(29)18-9-10-22-21(14-18)23(16(2)28(22)15-19(25)11-12-26)17-7-6-8-20(13-17)33(30,31)27(3)4;/h6-11,13-14H,5,12,15,26H2,1-4H3;1H/b19-11-;
InChIKeyBNNJXUXURICCOV-XHFAFUTOSA-N
MW510.03 g/mol
LogP4.28
Rot. Bonds8

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

ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate;hydrochloride (PubChem CID 140959830) has the molecular formula C24H29ClFN3O4S and a molecular weight of 510.03 g/mol. Its IUPAC name is ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate;hydrochloride
PubChem CID140959830
Molecular FormulaC24H29ClFN3O4S
Molecular Weight510.03 g/mol
Exact Mass509.16
IUPAC Nameethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccc2c(c1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CN.Cl
InChIInChI=1S/C24H28FN3O4S.ClH/c1-5-32-24(29)18-9-10-22-21(14-18)23(16(2)28(22)15-19(25)11-12-26)17-7-6-8-20(13-17)33(30,31)27(3)4;/h6-11,13-14H,5,12,15,26H2,1-4H3;1H/b19-11-;
InChIKeyBNNJXUXURICCOV-XHFAFUTOSA-N
XLogP4.28
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.03
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate;hydrochloride (CID 140959830) is ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate;hydrochloride is CCOC(=O)c1ccc2c(c1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CN.Cl.
What is the InChIKey of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate;hydrochloride?
The InChIKey is BNNJXUXURICCOV-XHFAFUTOSA-N. The full InChI is InChI=1S/C24H28FN3O4S.ClH/c1-5-32-24(29)18-9-10-22-21(14-18)23(16(2)28(22)15-19(25)11-12-26)17-7-6-8-20(13-17)33(30,31)27(3)4;/h6-11,13-14H,5,12,15,26H2,1-4H3;1H/b19-11-;.
What are the key properties of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate;hydrochloride?
ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate;hydrochloride has a molecular weight of 510.03 g/mol, XLogP of 4.28, 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-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate;hydrochloride is sourced from PubChem (CID 140959830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).