ethyl 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate

C19H15ClF3NO2 — CID 58306616

IUPACethyl 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)cc2ccn(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C19H15ClF3NO2/c1-2-26-18(25)16-10-14(19(21,22)23)9-13-7-8-24(17(13)16)11-12-3-5-15(20)6-4-12/h3-10H,2,11H2,1H3
InChIKeyGCPQUEYSRQBWJM-UHFFFAOYSA-N
MW381.78 g/mol
LogP5.54
Rot. Bonds4

About ethyl 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate

ethyl 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate (PubChem CID 58306616) has the molecular formula C19H15ClF3NO2 and a molecular weight of 381.78 g/mol. Its IUPAC name is ethyl 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate
PubChem CID58306616
Molecular FormulaC19H15ClF3NO2
Molecular Weight381.78 g/mol
Exact Mass381.07
IUPAC Nameethyl 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)cc2ccn(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C19H15ClF3NO2/c1-2-26-18(25)16-10-14(19(21,22)23)9-13-7-8-24(17(13)16)11-12-3-5-15(20)6-4-12/h3-10H,2,11H2,1H3
InChIKeyGCPQUEYSRQBWJM-UHFFFAOYSA-N
XLogP5.54
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.78
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate?
The IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate (CID 58306616) is ethyl 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate.
What is the SMILES notation for ethyl 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate?
The canonical SMILES for ethyl 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate is CCOC(=O)c1cc(C(F)(F)F)cc2ccn(Cc3ccc(Cl)cc3)c12.
What is the InChIKey of ethyl 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate?
The InChIKey is GCPQUEYSRQBWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO2/c1-2-26-18(25)16-10-14(19(21,22)23)9-13-7-8-24(17(13)16)11-12-3-5-15(20)6-4-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate?
ethyl 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate has a molecular weight of 381.78 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate is sourced from PubChem (CID 58306616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).