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

C26H31FN2O2 — CID 130340809

IUPACethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(-c1cccc(C(C)(C)C)c1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C26H31FN2O2/c1-6-31-25(30)19-10-11-23-22(15-19)24(17(2)29(23)16-21(27)12-13-28)18-8-7-9-20(14-18)26(3,4)5/h7-12,14-15H,6,13,16,28H2,1-5H3/b21-12-
InChIKeyKHWFSMWHXXFYJJ-MTJSOVHGSA-N
MW422.54 g/mol
LogP5.90
Rot. Bonds6

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

ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylate (PubChem CID 130340809) has the molecular formula C26H31FN2O2 and a molecular weight of 422.54 g/mol. Its IUPAC name is ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylate
PubChem CID130340809
Molecular FormulaC26H31FN2O2
Molecular Weight422.54 g/mol
Exact Mass422.24
IUPAC Nameethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(-c1cccc(C(C)(C)C)c1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C26H31FN2O2/c1-6-31-25(30)19-10-11-23-22(15-19)24(17(2)29(23)16-21(27)12-13-28)18-8-7-9-20(14-18)26(3,4)5/h7-12,14-15H,6,13,16,28H2,1-5H3/b21-12-
InChIKeyKHWFSMWHXXFYJJ-MTJSOVHGSA-N
XLogP5.90
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 55.90
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-tert-butylphenyl)-2-methylindole-5-carboxylate?
The IUPAC name of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylate (CID 130340809) is ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylate is CCOC(=O)c1ccc2c(c1)c(-c1cccc(C(C)(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-tert-butylphenyl)-2-methylindole-5-carboxylate?
The InChIKey is KHWFSMWHXXFYJJ-MTJSOVHGSA-N. The full InChI is InChI=1S/C26H31FN2O2/c1-6-31-25(30)19-10-11-23-22(15-19)24(17(2)29(23)16-21(27)12-13-28)18-8-7-9-20(14-18)26(3,4)5/h7-12,14-15H,6,13,16,28H2,1-5H3/b21-12-.
What are the key properties of ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylate?
ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylate has a molecular weight of 422.54 g/mol, XLogP of 5.90, 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-tert-butylphenyl)-2-methylindole-5-carboxylate is sourced from PubChem (CID 130340809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).