ethyl 4-(4-bromophenyl)-1,2,6-trimethylindole-5-carboxylate

C20H20BrNO2 — CID 23243976

IUPACethyl 4-(4-bromophenyl)-1,2,6-trimethylindole-5-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(cc(C)n2C)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO2/c1-5-24-20(23)18-12(2)10-17-16(11-13(3)22(17)4)19(18)14-6-8-15(21)9-7-14/h6-11H,5H2,1-4H3
InChIKeyGLKIAPFZXFUMTE-UHFFFAOYSA-N
MW386.29 g/mol
LogP5.40
Rot. Bonds3

About ethyl 4-(4-bromophenyl)-1,2,6-trimethylindole-5-carboxylate

ethyl 4-(4-bromophenyl)-1,2,6-trimethylindole-5-carboxylate (PubChem CID 23243976) has the molecular formula C20H20BrNO2 and a molecular weight of 386.29 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-1,2,6-trimethylindole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-1,2,6-trimethylindole-5-carboxylate
PubChem CID23243976
Molecular FormulaC20H20BrNO2
Molecular Weight386.29 g/mol
Exact Mass385.07
IUPAC Nameethyl 4-(4-bromophenyl)-1,2,6-trimethylindole-5-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(cc(C)n2C)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO2/c1-5-24-20(23)18-12(2)10-17-16(11-13(3)22(17)4)19(18)14-6-8-15(21)9-7-14/h6-11H,5H2,1-4H3
InChIKeyGLKIAPFZXFUMTE-UHFFFAOYSA-N
XLogP5.40
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.29
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-1,2,6-trimethylindole-5-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-1,2,6-trimethylindole-5-carboxylate (CID 23243976) is ethyl 4-(4-bromophenyl)-1,2,6-trimethylindole-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-1,2,6-trimethylindole-5-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-1,2,6-trimethylindole-5-carboxylate is CCOC(=O)c1c(C)cc2c(cc(C)n2C)c1-c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-1,2,6-trimethylindole-5-carboxylate?
The InChIKey is GLKIAPFZXFUMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO2/c1-5-24-20(23)18-12(2)10-17-16(11-13(3)22(17)4)19(18)14-6-8-15(21)9-7-14/h6-11H,5H2,1-4H3.
What are the key properties of ethyl 4-(4-bromophenyl)-1,2,6-trimethylindole-5-carboxylate?
ethyl 4-(4-bromophenyl)-1,2,6-trimethylindole-5-carboxylate has a molecular weight of 386.29 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-1,2,6-trimethylindole-5-carboxylate is sourced from PubChem (CID 23243976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).