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

C22H22F2N2O2 — CID 130340436

IUPACethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(-c1ccc(F)cc1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C22H22F2N2O2/c1-3-28-22(27)16-6-9-20-19(12-16)21(15-4-7-17(23)8-5-15)14(2)26(20)13-18(24)10-11-25/h4-10,12H,3,11,13,25H2,1-2H3/b18-10-
InChIKeyYDGMIZHGNYKRQY-ZDLGFXPLSA-N
MW384.43 g/mol
LogP4.74
Rot. Bonds6

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

ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylate (PubChem CID 130340436) has the molecular formula C22H22F2N2O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylate
PubChem CID130340436
Molecular FormulaC22H22F2N2O2
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Nameethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(-c1ccc(F)cc1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C22H22F2N2O2/c1-3-28-22(27)16-6-9-20-19(12-16)21(15-4-7-17(23)8-5-15)14(2)26(20)13-18(24)10-11-25/h4-10,12H,3,11,13,25H2,1-2H3/b18-10-
InChIKeyYDGMIZHGNYKRQY-ZDLGFXPLSA-N
XLogP4.74
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylate?
The IUPAC name of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylate (CID 130340436) is ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylate is CCOC(=O)c1ccc2c(c1)c(-c1ccc(F)cc1)c(C)n2C/C(F)=C/CN.
What is the InChIKey of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylate?
The InChIKey is YDGMIZHGNYKRQY-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H22F2N2O2/c1-3-28-22(27)16-6-9-20-19(12-16)21(15-4-7-17(23)8-5-15)14(2)26(20)13-18(24)10-11-25/h4-10,12H,3,11,13,25H2,1-2H3/b18-10-.
What are the key properties of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylate?
ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylate is sourced from PubChem (CID 130340436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).