(3R)-1-methyl-3-prop-2-enyl-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one

C14H14F3NO2 — CID 139193545

IUPAC(3R)-1-methyl-3-prop-2-enyl-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one
SMILESC=CC[C@@]1([C@H](O)C(F)(F)F)C(=O)N(C)c2ccccc21
InChIInChI=1S/C14H14F3NO2/c1-3-8-13(11(19)14(15,16)17)9-6-4-5-7-10(9)18(2)12(13)20/h3-7,11,19H,1,8H2,2H3/t11-,13+/m0/s1
InChIKeyKVBMHZJXKONCBC-WCQYABFASA-N
MW285.27 g/mol
LogP2.40
Rot. Bonds3

About (3R)-1-methyl-3-prop-2-enyl-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one

(3R)-1-methyl-3-prop-2-enyl-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one (PubChem CID 139193545) has the molecular formula C14H14F3NO2 and a molecular weight of 285.27 g/mol. Its IUPAC name is (3R)-1-methyl-3-prop-2-enyl-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one.

Molecular Properties

Compound Name(3R)-1-methyl-3-prop-2-enyl-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one
PubChem CID139193545
Molecular FormulaC14H14F3NO2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Name(3R)-1-methyl-3-prop-2-enyl-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one
SMILESC=CC[C@@]1([C@H](O)C(F)(F)F)C(=O)N(C)c2ccccc21
InChIInChI=1S/C14H14F3NO2/c1-3-8-13(11(19)14(15,16)17)9-6-4-5-7-10(9)18(2)12(13)20/h3-7,11,19H,1,8H2,2H3/t11-,13+/m0/s1
InChIKeyKVBMHZJXKONCBC-WCQYABFASA-N
XLogP2.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-methyl-3-prop-2-enyl-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one?
The IUPAC name of (3R)-1-methyl-3-prop-2-enyl-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one (CID 139193545) is (3R)-1-methyl-3-prop-2-enyl-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one.
What is the SMILES notation for (3R)-1-methyl-3-prop-2-enyl-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one?
The canonical SMILES for (3R)-1-methyl-3-prop-2-enyl-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one is C=CC[C@@]1([C@H](O)C(F)(F)F)C(=O)N(C)c2ccccc21.
What is the InChIKey of (3R)-1-methyl-3-prop-2-enyl-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one?
The InChIKey is KVBMHZJXKONCBC-WCQYABFASA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-3-8-13(11(19)14(15,16)17)9-6-4-5-7-10(9)18(2)12(13)20/h3-7,11,19H,1,8H2,2H3/t11-,13+/m0/s1.
What are the key properties of (3R)-1-methyl-3-prop-2-enyl-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one?
(3R)-1-methyl-3-prop-2-enyl-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one has a molecular weight of 285.27 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-methyl-3-prop-2-enyl-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one is sourced from PubChem (CID 139193545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).