(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one

C21H18F2N2O2 — CID 157103259

IUPAC(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(F)c3cc(F)ccc32)cc1C
InChIInChI=1S/C21H18F2N2O2/c1-13-8-14(4-6-18(13)24-3)9-20(26)21(2,27)12-25-11-17(23)16-10-15(22)5-7-19(16)25/h4-8,10-11,27H,9,12H2,1-2H3/t21-/m0/s1
InChIKeyAFZYCXDLSVXHII-NRFANRHFSA-N
MW368.38 g/mol
LogP4.34
Rot. Bonds5

About (3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one

(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one (PubChem CID 157103259) has the molecular formula C21H18F2N2O2 and a molecular weight of 368.38 g/mol. Its IUPAC name is (3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
PubChem CID157103259
Molecular FormulaC21H18F2N2O2
Molecular Weight368.38 g/mol
Exact Mass368.13
IUPAC Name(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(F)c3cc(F)ccc32)cc1C
InChIInChI=1S/C21H18F2N2O2/c1-13-8-14(4-6-18(13)24-3)9-20(26)21(2,27)12-25-11-17(23)16-10-15(22)5-7-19(16)25/h4-8,10-11,27H,9,12H2,1-2H3/t21-/m0/s1
InChIKeyAFZYCXDLSVXHII-NRFANRHFSA-N
XLogP4.34
TPSA46.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
The IUPAC name of (3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one (CID 157103259) is (3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(F)c3cc(F)ccc32)cc1C.
What is the InChIKey of (3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
The InChIKey is AFZYCXDLSVXHII-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18F2N2O2/c1-13-8-14(4-6-18(13)24-3)9-20(26)21(2,27)12-25-11-17(23)16-10-15(22)5-7-19(16)25/h4-8,10-11,27H,9,12H2,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one has a molecular weight of 368.38 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 157103259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).