[5-(trifluoromethyl)-1H-indol-2-yl]methyl propanoate

C13H12F3NO2 — CID 174546520

IUPAC[5-(trifluoromethyl)-1H-indol-2-yl]methyl propanoate
SMILESCCC(=O)OCc1cc2cc(C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C13H12F3NO2/c1-2-12(18)19-7-10-6-8-5-9(13(14,15)16)3-4-11(8)17-10/h3-6,17H,2,7H2,1H3
InChIKeyKDFBUPXYWARBFK-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.64
Rot. Bonds3

About [5-(trifluoromethyl)-1H-indol-2-yl]methyl propanoate

[5-(trifluoromethyl)-1H-indol-2-yl]methyl propanoate (PubChem CID 174546520) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is [5-(trifluoromethyl)-1H-indol-2-yl]methyl propanoate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-1H-indol-2-yl]methyl propanoate
PubChem CID174546520
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name[5-(trifluoromethyl)-1H-indol-2-yl]methyl propanoate
SMILESCCC(=O)OCc1cc2cc(C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C13H12F3NO2/c1-2-12(18)19-7-10-6-8-5-9(13(14,15)16)3-4-11(8)17-10/h3-6,17H,2,7H2,1H3
InChIKeyKDFBUPXYWARBFK-UHFFFAOYSA-N
XLogP3.64
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[5-(trifluoromethyl)-1H-indol-2-yl]methanamine
CID 117195095
2-[[4-(trifluoromethyl)phenoxy]methyl]-1H-indol-5-ol
CID 117176788
3-acetyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 122377198
2-[2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]acetic acid
CID 68754879
N,N-dimethyl-5-(trifluoromethyl)-1H-indole-2-carboxamide
CID 126644745
1H-indol-2-ylmethyl 2-aminoacetate
CID 67228624
N-methyl-3-[5-(trifluoromethyl)-1H-indol-2-yl]propan-1-amine
CID 117195108
(5-methoxy-1H-indol-2-yl)methyl acetate
CID 22766960
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960
[4-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium
CID 18345281
ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 10062508
4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]pentan-2-ol
CID 89311699

Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-1H-indol-2-yl]methyl propanoate?
The IUPAC name of [5-(trifluoromethyl)-1H-indol-2-yl]methyl propanoate (CID 174546520) is [5-(trifluoromethyl)-1H-indol-2-yl]methyl propanoate.
What is the SMILES notation for [5-(trifluoromethyl)-1H-indol-2-yl]methyl propanoate?
The canonical SMILES for [5-(trifluoromethyl)-1H-indol-2-yl]methyl propanoate is CCC(=O)OCc1cc2cc(C(F)(F)F)ccc2[nH]1.
What is the InChIKey of [5-(trifluoromethyl)-1H-indol-2-yl]methyl propanoate?
The InChIKey is KDFBUPXYWARBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-2-12(18)19-7-10-6-8-5-9(13(14,15)16)3-4-11(8)17-10/h3-6,17H,2,7H2,1H3.
What are the key properties of [5-(trifluoromethyl)-1H-indol-2-yl]methyl propanoate?
[5-(trifluoromethyl)-1H-indol-2-yl]methyl propanoate has a molecular weight of 271.24 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-1H-indol-2-yl]methyl propanoate is sourced from PubChem (CID 174546520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).