ethyl 3-hydroxy-2-phenyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-benzo[g]indole-2-carboxylate

C24H17F6NO4 — CID 14335121

IUPACethyl 3-hydroxy-2-phenyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-benzo[g]indole-2-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)Nc2c(cc(C(=O)C(F)(F)F)c3ccccc23)C1(O)C(F)(F)F
InChIInChI=1S/C24H17F6NO4/c1-2-35-20(33)21(13-8-4-3-5-9-13)22(34,24(28,29)30)17-12-16(19(32)23(25,26)27)14-10-6-7-11-15(14)18(17)31-21/h3-12,31,34H,2H2,1H3
InChIKeyQUYLMERRBADNTC-UHFFFAOYSA-N
MW497.39 g/mol
LogP5.22
Rot. Bonds4

About ethyl 3-hydroxy-2-phenyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-benzo[g]indole-2-carboxylate

ethyl 3-hydroxy-2-phenyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-benzo[g]indole-2-carboxylate (PubChem CID 14335121) has the molecular formula C24H17F6NO4 and a molecular weight of 497.39 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-phenyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-benzo[g]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-phenyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-benzo[g]indole-2-carboxylate
PubChem CID14335121
Molecular FormulaC24H17F6NO4
Molecular Weight497.39 g/mol
Exact Mass497.11
IUPAC Nameethyl 3-hydroxy-2-phenyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-benzo[g]indole-2-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)Nc2c(cc(C(=O)C(F)(F)F)c3ccccc23)C1(O)C(F)(F)F
InChIInChI=1S/C24H17F6NO4/c1-2-35-20(33)21(13-8-4-3-5-9-13)22(34,24(28,29)30)17-12-16(19(32)23(25,26)27)14-10-6-7-11-15(14)18(17)31-21/h3-12,31,34H,2H2,1H3
InChIKeyQUYLMERRBADNTC-UHFFFAOYSA-N
XLogP5.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-phenyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-benzo[g]indole-2-carboxylate?
The IUPAC name of ethyl 3-hydroxy-2-phenyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-benzo[g]indole-2-carboxylate (CID 14335121) is ethyl 3-hydroxy-2-phenyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-benzo[g]indole-2-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-2-phenyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-benzo[g]indole-2-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-2-phenyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-benzo[g]indole-2-carboxylate is CCOC(=O)C1(c2ccccc2)Nc2c(cc(C(=O)C(F)(F)F)c3ccccc23)C1(O)C(F)(F)F.
What is the InChIKey of ethyl 3-hydroxy-2-phenyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-benzo[g]indole-2-carboxylate?
The InChIKey is QUYLMERRBADNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6NO4/c1-2-35-20(33)21(13-8-4-3-5-9-13)22(34,24(28,29)30)17-12-16(19(32)23(25,26)27)14-10-6-7-11-15(14)18(17)31-21/h3-12,31,34H,2H2,1H3.
What are the key properties of ethyl 3-hydroxy-2-phenyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-benzo[g]indole-2-carboxylate?
ethyl 3-hydroxy-2-phenyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-benzo[g]indole-2-carboxylate has a molecular weight of 497.39 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-phenyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-benzo[g]indole-2-carboxylate is sourced from PubChem (CID 14335121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).