methyl 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylate

C23H18F3NO2S — CID 155514785

IUPACmethyl 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C23H18F3NO2S/c1-29-22(28)15-9-10-16-18(12-15)27-21(14-6-3-2-4-7-14)20(16)17(13-23(24,25)26)19-8-5-11-30-19/h2-12,17,27H,13H2,1H3
InChIKeyMMQZODPLDCMCIS-UHFFFAOYSA-N
MW429.46 g/mol
LogP6.77
Rot. Bonds5

About methyl 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylate

methyl 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylate (PubChem CID 155514785) has the molecular formula C23H18F3NO2S and a molecular weight of 429.46 g/mol. Its IUPAC name is methyl 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylate
PubChem CID155514785
Molecular FormulaC23H18F3NO2S
Molecular Weight429.46 g/mol
Exact Mass429.10
IUPAC Namemethyl 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C23H18F3NO2S/c1-29-22(28)15-9-10-16-18(12-15)27-21(14-6-3-2-4-7-14)20(16)17(13-23(24,25)26)19-8-5-11-30-19/h2-12,17,27H,13H2,1H3
InChIKeyMMQZODPLDCMCIS-UHFFFAOYSA-N
XLogP6.77
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.46
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylate (CID 155514785) is methyl 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C(CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1.
What is the InChIKey of methyl 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylate?
The InChIKey is MMQZODPLDCMCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO2S/c1-29-22(28)15-9-10-16-18(12-15)27-21(14-6-3-2-4-7-14)20(16)17(13-23(24,25)26)19-8-5-11-30-19/h2-12,17,27H,13H2,1H3.
What are the key properties of methyl 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylate?
methyl 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylate has a molecular weight of 429.46 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylate is sourced from PubChem (CID 155514785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).