(3S)-3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)indol-2-one

C17H14F3NO — CID 134945658

IUPAC(3S)-3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)indol-2-one
SMILESC[C@@]1(CC(F)(F)F)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C17H14F3NO/c1-16(11-17(18,19)20)13-9-5-6-10-14(13)21(15(16)22)12-7-3-2-4-8-12/h2-10H,11H2,1H3/t16-/m0/s1
InChIKeyISESJXJAPJUJJX-INIZCTEOSA-N
MW305.30 g/mol
LogP4.57
Rot. Bonds2

About (3S)-3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)indol-2-one

(3S)-3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)indol-2-one (PubChem CID 134945658) has the molecular formula C17H14F3NO and a molecular weight of 305.30 g/mol. Its IUPAC name is (3S)-3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)indol-2-one
PubChem CID134945658
Molecular FormulaC17H14F3NO
Molecular Weight305.30 g/mol
Exact Mass305.10
IUPAC Name(3S)-3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)indol-2-one
SMILESC[C@@]1(CC(F)(F)F)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C17H14F3NO/c1-16(11-17(18,19)20)13-9-5-6-10-14(13)21(15(16)22)12-7-3-2-4-8-12/h2-10H,11H2,1H3/t16-/m0/s1
InChIKeyISESJXJAPJUJJX-INIZCTEOSA-N
XLogP4.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)indol-2-one?
The IUPAC name of (3S)-3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)indol-2-one (CID 134945658) is (3S)-3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)indol-2-one.
What is the SMILES notation for (3S)-3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)indol-2-one?
The canonical SMILES for (3S)-3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)indol-2-one is C[C@@]1(CC(F)(F)F)C(=O)N(c2ccccc2)c2ccccc21.
What is the InChIKey of (3S)-3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)indol-2-one?
The InChIKey is ISESJXJAPJUJJX-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14F3NO/c1-16(11-17(18,19)20)13-9-5-6-10-14(13)21(15(16)22)12-7-3-2-4-8-12/h2-10H,11H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)indol-2-one?
(3S)-3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)indol-2-one has a molecular weight of 305.30 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)indol-2-one is sourced from PubChem (CID 134945658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).