ethyl 3-bromo-1-(4-propan-2-yloxyphenyl)-6-[3-(trifluoromethyl)phenoxy]indole-2-carboxylate

C27H23BrF3NO4 — CID 69241079

IUPACethyl 3-bromo-1-(4-propan-2-yloxyphenyl)-6-[3-(trifluoromethyl)phenoxy]indole-2-carboxylate
SMILESCCOC(=O)c1c(Br)c2ccc(Oc3cccc(C(F)(F)F)c3)cc2n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C27H23BrF3NO4/c1-4-34-26(33)25-24(28)22-13-12-21(36-20-7-5-6-17(14-20)27(29,30)31)15-23(22)32(25)18-8-10-19(11-9-18)35-16(2)3/h5-16H,4H2,1-3H3
InChIKeyICCOUTNJDBXULD-UHFFFAOYSA-N
MW562.38 g/mol
LogP8.17
Rot. Bonds7

About ethyl 3-bromo-1-(4-propan-2-yloxyphenyl)-6-[3-(trifluoromethyl)phenoxy]indole-2-carboxylate

ethyl 3-bromo-1-(4-propan-2-yloxyphenyl)-6-[3-(trifluoromethyl)phenoxy]indole-2-carboxylate (PubChem CID 69241079) has the molecular formula C27H23BrF3NO4 and a molecular weight of 562.38 g/mol. Its IUPAC name is ethyl 3-bromo-1-(4-propan-2-yloxyphenyl)-6-[3-(trifluoromethyl)phenoxy]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-1-(4-propan-2-yloxyphenyl)-6-[3-(trifluoromethyl)phenoxy]indole-2-carboxylate
PubChem CID69241079
Molecular FormulaC27H23BrF3NO4
Molecular Weight562.38 g/mol
Exact Mass561.08
IUPAC Nameethyl 3-bromo-1-(4-propan-2-yloxyphenyl)-6-[3-(trifluoromethyl)phenoxy]indole-2-carboxylate
SMILESCCOC(=O)c1c(Br)c2ccc(Oc3cccc(C(F)(F)F)c3)cc2n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C27H23BrF3NO4/c1-4-34-26(33)25-24(28)22-13-12-21(36-20-7-5-6-17(14-20)27(29,30)31)15-23(22)32(25)18-8-10-19(11-9-18)35-16(2)3/h5-16H,4H2,1-3H3
InChIKeyICCOUTNJDBXULD-UHFFFAOYSA-N
XLogP8.17
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.38
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-1-(4-propan-2-yloxyphenyl)-6-[3-(trifluoromethyl)phenoxy]indole-2-carboxylate?
The IUPAC name of ethyl 3-bromo-1-(4-propan-2-yloxyphenyl)-6-[3-(trifluoromethyl)phenoxy]indole-2-carboxylate (CID 69241079) is ethyl 3-bromo-1-(4-propan-2-yloxyphenyl)-6-[3-(trifluoromethyl)phenoxy]indole-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-1-(4-propan-2-yloxyphenyl)-6-[3-(trifluoromethyl)phenoxy]indole-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-1-(4-propan-2-yloxyphenyl)-6-[3-(trifluoromethyl)phenoxy]indole-2-carboxylate is CCOC(=O)c1c(Br)c2ccc(Oc3cccc(C(F)(F)F)c3)cc2n1-c1ccc(OC(C)C)cc1.
What is the InChIKey of ethyl 3-bromo-1-(4-propan-2-yloxyphenyl)-6-[3-(trifluoromethyl)phenoxy]indole-2-carboxylate?
The InChIKey is ICCOUTNJDBXULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrF3NO4/c1-4-34-26(33)25-24(28)22-13-12-21(36-20-7-5-6-17(14-20)27(29,30)31)15-23(22)32(25)18-8-10-19(11-9-18)35-16(2)3/h5-16H,4H2,1-3H3.
What are the key properties of ethyl 3-bromo-1-(4-propan-2-yloxyphenyl)-6-[3-(trifluoromethyl)phenoxy]indole-2-carboxylate?
ethyl 3-bromo-1-(4-propan-2-yloxyphenyl)-6-[3-(trifluoromethyl)phenoxy]indole-2-carboxylate has a molecular weight of 562.38 g/mol, XLogP of 8.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-1-(4-propan-2-yloxyphenyl)-6-[3-(trifluoromethyl)phenoxy]indole-2-carboxylate is sourced from PubChem (CID 69241079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).