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

C22H22ClFN2O2 — CID 130340736

IUPACethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(-c1cccc(Cl)c1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C22H22ClFN2O2/c1-3-28-22(27)16-7-8-20-19(12-16)21(15-5-4-6-17(23)11-15)14(2)26(20)13-18(24)9-10-25/h4-9,11-12H,3,10,13,25H2,1-2H3/b18-9-
InChIKeyMTEAJOPQXXRPIV-NVMNQCDNSA-N
MW400.88 g/mol
LogP5.26
Rot. Bonds6

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

ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate (PubChem CID 130340736) has the molecular formula C22H22ClFN2O2 and a molecular weight of 400.88 g/mol. Its IUPAC name is ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate
PubChem CID130340736
Molecular FormulaC22H22ClFN2O2
Molecular Weight400.88 g/mol
Exact Mass400.14
IUPAC Nameethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(-c1cccc(Cl)c1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C22H22ClFN2O2/c1-3-28-22(27)16-7-8-20-19(12-16)21(15-5-4-6-17(23)11-15)14(2)26(20)13-18(24)9-10-25/h4-9,11-12H,3,10,13,25H2,1-2H3/b18-9-
InChIKeyMTEAJOPQXXRPIV-NVMNQCDNSA-N
XLogP5.26
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.88
LogP ≤ 55.26
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-(3-chlorophenyl)-2-methylindole-5-carboxylate?
The IUPAC name of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate (CID 130340736) is ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate is CCOC(=O)c1ccc2c(c1)c(-c1cccc(Cl)c1)c(C)n2C/C(F)=C/CN.
What is the InChIKey of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate?
The InChIKey is MTEAJOPQXXRPIV-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H22ClFN2O2/c1-3-28-22(27)16-7-8-20-19(12-16)21(15-5-4-6-17(23)11-15)14(2)26(20)13-18(24)9-10-25/h4-9,11-12H,3,10,13,25H2,1-2H3/b18-9-.
What are the key properties of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate?
ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate has a molecular weight of 400.88 g/mol, XLogP of 5.26, 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-(3-chlorophenyl)-2-methylindole-5-carboxylate is sourced from PubChem (CID 130340736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).