ethyl 5-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate

C19H16F3NO3 — CID 45035205

IUPACethyl 5-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2cccc(C(F)(F)F)c2)c2ccc(O)cc12
InChIInChI=1S/C19H16F3NO3/c1-3-26-18(25)17-11(2)23(16-8-7-14(24)10-15(16)17)13-6-4-5-12(9-13)19(20,21)22/h4-10,24H,3H2,1-2H3
InChIKeyAKQDYPAOCPBOAK-UHFFFAOYSA-N
MW363.34 g/mol
LogP4.84
Rot. Bonds3

About ethyl 5-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate

ethyl 5-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate (PubChem CID 45035205) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
PubChem CID45035205
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Nameethyl 5-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2cccc(C(F)(F)F)c2)c2ccc(O)cc12
InChIInChI=1S/C19H16F3NO3/c1-3-26-18(25)17-11(2)23(16-8-7-14(24)10-15(16)17)13-6-4-5-12(9-13)19(20,21)22/h4-10,24H,3H2,1-2H3
InChIKeyAKQDYPAOCPBOAK-UHFFFAOYSA-N
XLogP4.84
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate (CID 45035205) is ethyl 5-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate is CCOC(=O)c1c(C)n(-c2cccc(C(F)(F)F)c2)c2ccc(O)cc12.
What is the InChIKey of ethyl 5-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate?
The InChIKey is AKQDYPAOCPBOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3/c1-3-26-18(25)17-11(2)23(16-8-7-14(24)10-15(16)17)13-6-4-5-12(9-13)19(20,21)22/h4-10,24H,3H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate?
ethyl 5-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate has a molecular weight of 363.34 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate is sourced from PubChem (CID 45035205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).