2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate

C18H16F3NO2 — CID 156703137

IUPAC2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate
SMILESO=C(OCC(F)(F)F)c1ccc2c(c1)CCN2Cc1ccccc1
InChIInChI=1S/C18H16F3NO2/c19-18(20,21)12-24-17(23)15-6-7-16-14(10-15)8-9-22(16)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2
InChIKeyJNUJHNYUUAOHPM-UHFFFAOYSA-N
MW335.33 g/mol
LogP3.97
Rot. Bonds4

About 2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate

2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate (PubChem CID 156703137) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate
PubChem CID156703137
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate
SMILESO=C(OCC(F)(F)F)c1ccc2c(c1)CCN2Cc1ccccc1
InChIInChI=1S/C18H16F3NO2/c19-18(20,21)12-24-17(23)15-6-7-16-14(10-15)8-9-22(16)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2
InChIKeyJNUJHNYUUAOHPM-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzyl-2,3-dihydroindol-5-yl)-2-hydroxyethanone
CID 58460267
1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 61170398
4-[(5-carbamoyl-2,3-dihydroindol-1-yl)methyl]benzoyl iodide
CID 90075277
1-benzyl-5-chloro-2,3-dihydroindole
CID 12733465
3-fluoro-4-[[1-[(4-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]oxy]benzoic acid
CID 10671452
1-[(3-carbamoylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 75455915
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
1-(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)-2,2,2-trifluoroethanol
CID 160670575
1-[1-[(4-bromophenyl)methyl]-2,3-dihydroindol-5-yl]ethanone
CID 102662471
(4-benzylpiperazin-1-yl)-[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methanone
CID 99955888
(1-benzyl-2,3-dihydroindol-5-yl) N-(4-phenylphenyl)carbamate
CID 86659871
1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid
CID 142990229

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate (CID 156703137) is 2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate is O=C(OCC(F)(F)F)c1ccc2c(c1)CCN2Cc1ccccc1.
What is the InChIKey of 2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is JNUJHNYUUAOHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2/c19-18(20,21)12-24-17(23)15-6-7-16-14(10-15)8-9-22(16)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2.
What are the key properties of 2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate?
2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 335.33 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 156703137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).