ethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate

C21H23NO2 — CID 69353100

IUPACethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cccc(C(C)(C)C)c2c1-c1ccccc1
InChIInChI=1S/C21H23NO2/c1-5-24-20(23)19-17(14-10-7-6-8-11-14)18-15(21(2,3)4)12-9-13-16(18)22-19/h6-13,22H,5H2,1-4H3
InChIKeyFLCIGXMVUBPKGA-UHFFFAOYSA-N
MW321.42 g/mol
LogP5.31
Rot. Bonds3

About ethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate

ethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate (PubChem CID 69353100) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate
PubChem CID69353100
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Nameethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cccc(C(C)(C)C)c2c1-c1ccccc1
InChIInChI=1S/C21H23NO2/c1-5-24-20(23)19-17(14-10-7-6-8-11-14)18-15(21(2,3)4)12-9-13-16(18)22-19/h6-13,22H,5H2,1-4H3
InChIKeyFLCIGXMVUBPKGA-UHFFFAOYSA-N
XLogP5.31
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
CID 146163429
ethyl 6-chloro-4-oxo-3-phenyl-1,9-dihydropyrrolo[2,3-b]quinoline-2-carboxylate
CID 164681090
ethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 11346607
ethyl 4-methyl-2-phenyl-1H-indole-3-carboxylate
CID 138982192
ethyl 4-oxo-3-phenyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate
CID 53377063
ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate
CID 12910346
ethyl 4-bromo-5-chloro-3-pyridin-2-yl-1H-indole-2-carboxylate
CID 12852038
ethyl 4-fluoro-3-hydroxy-1H-indole-2-carboxylate
CID 54706936
ethyl 4-bromo-3-hydroxy-1H-indole-2-carboxylate
CID 54708469
ethyl 2-[3-methyl-4-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate
CID 115072663
ethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indole-2-carboxylate
CID 69244729

Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate (CID 69353100) is ethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cccc(C(C)(C)C)c2c1-c1ccccc1.
What is the InChIKey of ethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate?
The InChIKey is FLCIGXMVUBPKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-5-24-20(23)19-17(14-10-7-6-8-11-14)18-15(21(2,3)4)12-9-13-16(18)22-19/h6-13,22H,5H2,1-4H3.
What are the key properties of ethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate?
ethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate is sourced from PubChem (CID 69353100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).