methyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoropropanoate

C14H14F3NO2 — CID 75530069

IUPACmethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(c1c(C)n(C)c2ccccc12)C(F)(F)F
InChIInChI=1S/C14H14F3NO2/c1-8-11(12(13(19)20-3)14(15,16)17)9-6-4-5-7-10(9)18(8)2/h4-7,12H,1-3H3
InChIKeyJTHWOYJZHWRVCG-UHFFFAOYSA-N
MW285.26 g/mol
LogP3.31
Rot. Bonds2

About methyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoropropanoate

methyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoropropanoate (PubChem CID 75530069) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is methyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoropropanoate
PubChem CID75530069
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Namemethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(c1c(C)n(C)c2ccccc12)C(F)(F)F
InChIInChI=1S/C14H14F3NO2/c1-8-11(12(13(19)20-3)14(15,16)17)9-6-4-5-7-10(9)18(8)2/h4-7,12H,1-3H3
InChIKeyJTHWOYJZHWRVCG-UHFFFAOYSA-N
XLogP3.31
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2-dimethylindol-3-yl)propanamide
CID 20667705
2-(1,2-dimethylindol-3-yl)-2-(methylamino)acetic acid
CID 82475185
methyl (2R,3R)-3-(1,2-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate
CID 14152083
2-(1,2-dimethylindol-3-yl)-2-methoxyethanamine
CID 82285579
(1R)-2-amino-1-(1,2-dimethylindol-3-yl)ethanol
CID 95438701
2-(cyclopropylamino)-2-(1,2-dimethylindol-3-yl)acetic acid
CID 82483496
2-(1,2-dimethylindol-3-yl)-2-pyrrolidin-1-ylacetic acid
CID 82488583
1-(1,2-dimethylindol-3-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82294925
methyl 3,3,3-trifluoro-2-naphthalen-2-ylpropanoate
CID 162623015
dimethyl 2-[3-[3-methoxy-1-(4-methylphenyl)-3-oxopropyl]-1-methylindol-2-yl]propanedioate
CID 135059534
cyclobutyl-(1,2-dimethylindol-3-yl)methanamine
CID 82288284
2-amino-2-(1,2-dimethylindol-3-yl)propan-1-ol
CID 83535139

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoropropanoate (CID 75530069) is methyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoropropanoate is COC(=O)C(c1c(C)n(C)c2ccccc12)C(F)(F)F.
What is the InChIKey of methyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoropropanoate?
The InChIKey is JTHWOYJZHWRVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-8-11(12(13(19)20-3)14(15,16)17)9-6-4-5-7-10(9)18(8)2/h4-7,12H,1-3H3.
What are the key properties of methyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoropropanoate?
methyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoropropanoate has a molecular weight of 285.26 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 75530069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).