ethyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-indole-5-carboxylate

C14H12F3NO2 — CID 132942639

IUPACethyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-indole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(/C=C/C(F)(F)F)cc2c1
InChIInChI=1S/C14H12F3NO2/c1-2-20-13(19)9-3-4-12-10(7-9)8-11(18-12)5-6-14(15,16)17/h3-8,18H,2H2,1H3/b6-5+
InChIKeyBXIFEROQFDHWPW-AATRIKPKSA-N
MW283.25 g/mol
LogP3.92
Rot. Bonds3

About ethyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-indole-5-carboxylate

ethyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-indole-5-carboxylate (PubChem CID 132942639) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is ethyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-indole-5-carboxylate
PubChem CID132942639
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Nameethyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-indole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(/C=C/C(F)(F)F)cc2c1
InChIInChI=1S/C14H12F3NO2/c1-2-20-13(19)9-3-4-12-10(7-9)8-11(18-12)5-6-14(15,16)17/h3-8,18H,2H2,1H3/b6-5+
InChIKeyBXIFEROQFDHWPW-AATRIKPKSA-N
XLogP3.92
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-indol-5-yl]ethanone
CID 132942638
ethyl 2-cyclopropyl-1H-indole-5-carboxylate
CID 155891220
ethyl 2-oxo-1H-quinoline-7-carboxylate
CID 15091487
ethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate
CID 24741227
ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate
CID 145445804
ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate
CID 68719600
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960
ethyl 5-(4-fluorophenoxy)-1H-indole-2-carboxylate
CID 172554681
ethyl 5-[[(2R)-1-methoxypropan-2-yl]carbamoyl]-1H-indole-2-carboxylate
CID 35439173
ethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate
CID 18185333
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721
ethyl 6-aminonaphthalene-2-carboxylate
CID 58111738

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-indole-5-carboxylate?
The IUPAC name of ethyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-indole-5-carboxylate (CID 132942639) is ethyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-indole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-indole-5-carboxylate?
The canonical SMILES for ethyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-indole-5-carboxylate is CCOC(=O)c1ccc2[nH]c(/C=C/C(F)(F)F)cc2c1.
What is the InChIKey of ethyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-indole-5-carboxylate?
The InChIKey is BXIFEROQFDHWPW-AATRIKPKSA-N. The full InChI is InChI=1S/C14H12F3NO2/c1-2-20-13(19)9-3-4-12-10(7-9)8-11(18-12)5-6-14(15,16)17/h3-8,18H,2H2,1H3/b6-5+.
What are the key properties of ethyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-indole-5-carboxylate?
ethyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-indole-5-carboxylate has a molecular weight of 283.25 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 132942639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).