ethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate

C27H24F3NO4 — CID 69382649

IUPACethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2c1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C27H24F3NO4/c1-4-33-26(32)25-24(17-5-9-19(10-6-17)34-16(2)3)22-15-21(13-14-23(22)31-25)35-20-11-7-18(8-12-20)27(28,29)30/h5-16,31H,4H2,1-3H3
InChIKeyDMYUSVCJGCBBQF-UHFFFAOYSA-N
MW483.49 g/mol
LogP7.61
Rot. Bonds7

About ethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate

ethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate (PubChem CID 69382649) has the molecular formula C27H24F3NO4 and a molecular weight of 483.49 g/mol. Its IUPAC name is ethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate
PubChem CID69382649
Molecular FormulaC27H24F3NO4
Molecular Weight483.49 g/mol
Exact Mass483.17
IUPAC Nameethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2c1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C27H24F3NO4/c1-4-33-26(32)25-24(17-5-9-19(10-6-17)34-16(2)3)22-15-21(13-14-23(22)31-25)35-20-11-7-18(8-12-20)27(28,29)30/h5-16,31H,4H2,1-3H3
InChIKeyDMYUSVCJGCBBQF-UHFFFAOYSA-N
XLogP7.61
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate (CID 69382649) is ethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2c1-c1ccc(OC(C)C)cc1.
What is the InChIKey of ethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate?
The InChIKey is DMYUSVCJGCBBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO4/c1-4-33-26(32)25-24(17-5-9-19(10-6-17)34-16(2)3)22-15-21(13-14-23(22)31-25)35-20-11-7-18(8-12-20)27(28,29)30/h5-16,31H,4H2,1-3H3.
What are the key properties of ethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate?
ethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate has a molecular weight of 483.49 g/mol, XLogP of 7.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate is sourced from PubChem (CID 69382649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).