5-[1-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]-1-methyl-3H-indol-2-one

C14H16F3NO3 — CID 103210146

IUPAC5-[1-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(O)CCOCC(F)(F)F)ccc21
InChIInChI=1S/C14H16F3NO3/c1-18-11-3-2-9(6-10(11)7-13(18)20)12(19)4-5-21-8-14(15,16)17/h2-3,6,12,19H,4-5,7-8H2,1H3
InChIKeyKYQFCOQVBAWRTA-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.21
Rot. Bonds5

About 5-[1-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]-1-methyl-3H-indol-2-one

5-[1-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]-1-methyl-3H-indol-2-one (PubChem CID 103210146) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 5-[1-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[1-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]-1-methyl-3H-indol-2-one
PubChem CID103210146
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name5-[1-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(O)CCOCC(F)(F)F)ccc21
InChIInChI=1S/C14H16F3NO3/c1-18-11-3-2-9(6-10(11)7-13(18)20)12(19)4-5-21-8-14(15,16)17/h2-3,6,12,19H,4-5,7-8H2,1H3
InChIKeyKYQFCOQVBAWRTA-UHFFFAOYSA-N
XLogP2.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)-3H-indol-2-one
CID 61087034
5-[(1R)-1-hydroxyethyl]-1-methyl-3H-indol-2-one
CID 82758338
1-methyl-5-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-3H-indol-2-one
CID 79660633
2-[2-hydroxy-2-(1-methyl-2-oxo-3H-indol-5-yl)ethoxy]acetic acid
CID 61328011
5-[2-(ethylamino)-1-hydroxyethyl]-1-methyl-3H-indol-2-one
CID 82290693
5-(1-hydroxy-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61087220
5-(1-bromo-2,2,2-trifluoroethyl)-1-methyl-3H-indol-2-one
CID 61097937
5-[cyclopropyl(hydroxy)methyl]-1-methyl-3H-indol-2-one
CID 61088335
5-[(4-ethylphenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one
CID 61086671
5-[1-hydroxy-3-(oxolan-2-yl)propyl]-1-methyl-3H-indol-2-one
CID 65160268
6-(1,3-dihydroxypropyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 82291111
5-[(3,5-dichlorophenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one
CID 61087964

Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[1-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]-1-methyl-3H-indol-2-one (CID 103210146) is 5-[1-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[1-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[1-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(C(O)CCOCC(F)(F)F)ccc21.
What is the InChIKey of 5-[1-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]-1-methyl-3H-indol-2-one?
The InChIKey is KYQFCOQVBAWRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-18-11-3-2-9(6-10(11)7-13(18)20)12(19)4-5-21-8-14(15,16)17/h2-3,6,12,19H,4-5,7-8H2,1H3.
What are the key properties of 5-[1-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]-1-methyl-3H-indol-2-one?
5-[1-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]-1-methyl-3H-indol-2-one has a molecular weight of 303.28 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 103210146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).