ethane;ethyl 3-methyl-7-(2,3,5-trifluorophenyl)-1H-indole-2-carboxylate

C20H20F3NO2 — CID 163367153

IUPACethane;ethyl 3-methyl-7-(2,3,5-trifluorophenyl)-1H-indole-2-carboxylate
SMILESCC.CCOC(=O)c1[nH]c2c(-c3cc(F)cc(F)c3F)cccc2c1C
InChIInChI=1S/C18H14F3NO2.C2H6/c1-3-24-18(23)16-9(2)11-5-4-6-12(17(11)22-16)13-7-10(19)8-14(20)15(13)21;1-2/h4-8,22H,3H2,1-2H3;1-2H3
InChIKeyWCFOQYMQAMXZKV-UHFFFAOYSA-N
MW363.38 g/mol
LogP5.76
Rot. Bonds3

About ethane;ethyl 3-methyl-7-(2,3,5-trifluorophenyl)-1H-indole-2-carboxylate

ethane;ethyl 3-methyl-7-(2,3,5-trifluorophenyl)-1H-indole-2-carboxylate (PubChem CID 163367153) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is ethane;ethyl 3-methyl-7-(2,3,5-trifluorophenyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 3-methyl-7-(2,3,5-trifluorophenyl)-1H-indole-2-carboxylate
PubChem CID163367153
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Nameethane;ethyl 3-methyl-7-(2,3,5-trifluorophenyl)-1H-indole-2-carboxylate
SMILESCC.CCOC(=O)c1[nH]c2c(-c3cc(F)cc(F)c3F)cccc2c1C
InChIInChI=1S/C18H14F3NO2.C2H6/c1-3-24-18(23)16-9(2)11-5-4-6-12(17(11)22-16)13-7-10(19)8-14(20)15(13)21;1-2/h4-8,22H,3H2,1-2H3;1-2H3
InChIKeyWCFOQYMQAMXZKV-UHFFFAOYSA-N
XLogP5.76
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.38
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-methyl-7-(2,3,5-trifluorophenyl)-1H-indole-2-carboxylate?
The IUPAC name of ethane;ethyl 3-methyl-7-(2,3,5-trifluorophenyl)-1H-indole-2-carboxylate (CID 163367153) is ethane;ethyl 3-methyl-7-(2,3,5-trifluorophenyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethane;ethyl 3-methyl-7-(2,3,5-trifluorophenyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethane;ethyl 3-methyl-7-(2,3,5-trifluorophenyl)-1H-indole-2-carboxylate is CC.CCOC(=O)c1[nH]c2c(-c3cc(F)cc(F)c3F)cccc2c1C.
What is the InChIKey of ethane;ethyl 3-methyl-7-(2,3,5-trifluorophenyl)-1H-indole-2-carboxylate?
The InChIKey is WCFOQYMQAMXZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2.C2H6/c1-3-24-18(23)16-9(2)11-5-4-6-12(17(11)22-16)13-7-10(19)8-14(20)15(13)21;1-2/h4-8,22H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 3-methyl-7-(2,3,5-trifluorophenyl)-1H-indole-2-carboxylate?
ethane;ethyl 3-methyl-7-(2,3,5-trifluorophenyl)-1H-indole-2-carboxylate has a molecular weight of 363.38 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-methyl-7-(2,3,5-trifluorophenyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 163367153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).