(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one

C22H19F3N2O2 — CID 146776268

IUPAC(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N2O2/c1-14-4-7-19-16(10-14)8-9-27(19)13-21(2,29)20(28)12-15-5-6-18(26-3)17(11-15)22(23,24)25/h4-11,29H,12-13H2,1-2H3/t21-/m0/s1
InChIKeyRSUCFEHIJKPFDG-NRFANRHFSA-N
MW400.40 g/mol
LogP5.08
Rot. Bonds5

About (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one

(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one (PubChem CID 146776268) has the molecular formula C22H19F3N2O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one
PubChem CID146776268
Molecular FormulaC22H19F3N2O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N2O2/c1-14-4-7-19-16(10-14)8-9-27(19)13-21(2,29)20(28)12-15-5-6-18(26-3)17(11-15)22(23,24)25/h4-11,29H,12-13H2,1-2H3/t21-/m0/s1
InChIKeyRSUCFEHIJKPFDG-NRFANRHFSA-N
XLogP5.08
TPSA46.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one?
The IUPAC name of (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one (CID 146776268) is (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one?
The canonical SMILES for (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C(F)(F)F.
What is the InChIKey of (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one?
The InChIKey is RSUCFEHIJKPFDG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19F3N2O2/c1-14-4-7-19-16(10-14)8-9-27(19)13-21(2,29)20(28)12-15-5-6-18(26-3)17(11-15)22(23,24)25/h4-11,29H,12-13H2,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one?
(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one has a molecular weight of 400.40 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one is sourced from PubChem (CID 146776268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).