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

C25H28FN3O3 — CID 130340280

IUPACethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylcarbamoyl)phenyl]-2-methylindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(-c1cccc(C(=O)N(C)C)c1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C25H28FN3O3/c1-5-32-25(31)19-9-10-22-21(14-19)23(16(2)29(22)15-20(26)11-12-27)17-7-6-8-18(13-17)24(30)28(3)4/h6-11,13-14H,5,12,15,27H2,1-4H3/b20-11-
InChIKeyCKGAHBWUJAZHHP-JAIQZWGSSA-N
MW437.52 g/mol
LogP4.31
Rot. Bonds7

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

ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylcarbamoyl)phenyl]-2-methylindole-5-carboxylate (PubChem CID 130340280) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylcarbamoyl)phenyl]-2-methylindole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylcarbamoyl)phenyl]-2-methylindole-5-carboxylate
PubChem CID130340280
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Nameethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylcarbamoyl)phenyl]-2-methylindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(-c1cccc(C(=O)N(C)C)c1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C25H28FN3O3/c1-5-32-25(31)19-9-10-22-21(14-19)23(16(2)29(22)15-20(26)11-12-27)17-7-6-8-18(13-17)24(30)28(3)4/h6-11,13-14H,5,12,15,27H2,1-4H3/b20-11-
InChIKeyCKGAHBWUJAZHHP-JAIQZWGSSA-N
XLogP4.31
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylcarbamoyl)phenyl]-2-methylindole-5-carboxylate?
The IUPAC name of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylcarbamoyl)phenyl]-2-methylindole-5-carboxylate (CID 130340280) is ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylcarbamoyl)phenyl]-2-methylindole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylcarbamoyl)phenyl]-2-methylindole-5-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylcarbamoyl)phenyl]-2-methylindole-5-carboxylate is CCOC(=O)c1ccc2c(c1)c(-c1cccc(C(=O)N(C)C)c1)c(C)n2C/C(F)=C/CN.
What is the InChIKey of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylcarbamoyl)phenyl]-2-methylindole-5-carboxylate?
The InChIKey is CKGAHBWUJAZHHP-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-5-32-25(31)19-9-10-22-21(14-19)23(16(2)29(22)15-20(26)11-12-27)17-7-6-8-18(13-17)24(30)28(3)4/h6-11,13-14H,5,12,15,27H2,1-4H3/b20-11-.
What are the key properties of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylcarbamoyl)phenyl]-2-methylindole-5-carboxylate?
ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylcarbamoyl)phenyl]-2-methylindole-5-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylcarbamoyl)phenyl]-2-methylindole-5-carboxylate is sourced from PubChem (CID 130340280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).