(2S)-3-(5,6-difluoro-3H-indol-2-yl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide

C20H17F2N3O2 — CID 158224368

IUPAC(2S)-3-(5,6-difluoro-3H-indol-2-yl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
SMILES[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CC2=Nc3cc(F)c(F)cc3C2)cc1C
InChIInChI=1S/C20H17F2N3O2/c1-11-6-13(4-5-17(11)23-3)25-19(26)20(2,27)10-14-7-12-8-15(21)16(22)9-18(12)24-14/h4-6,8-9,27H,7,10H2,1-2H3,(H,25,26)/t20-/m0/s1
InChIKeyTZYDTJYYUIODFD-FQEVSTJZSA-N
MW369.37 g/mol
LogP4.23
Rot. Bonds4

About (2S)-3-(5,6-difluoro-3H-indol-2-yl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide

(2S)-3-(5,6-difluoro-3H-indol-2-yl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide (PubChem CID 158224368) has the molecular formula C20H17F2N3O2 and a molecular weight of 369.37 g/mol. Its IUPAC name is (2S)-3-(5,6-difluoro-3H-indol-2-yl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-(5,6-difluoro-3H-indol-2-yl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
PubChem CID158224368
Molecular FormulaC20H17F2N3O2
Molecular Weight369.37 g/mol
Exact Mass369.13
IUPAC Name(2S)-3-(5,6-difluoro-3H-indol-2-yl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
SMILES[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CC2=Nc3cc(F)c(F)cc3C2)cc1C
InChIInChI=1S/C20H17F2N3O2/c1-11-6-13(4-5-17(11)23-3)25-19(26)20(2,27)10-14-7-12-8-15(21)16(22)9-18(12)24-14/h4-6,8-9,27H,7,10H2,1-2H3,(H,25,26)/t20-/m0/s1
InChIKeyTZYDTJYYUIODFD-FQEVSTJZSA-N
XLogP4.23
TPSA66.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide
CID 157266383
3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
CID 163515768
(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline
CID 162172591
2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)anilino]-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
CID 147725844
(2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide
CID 58510271
7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid
CID 159422757
(2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 59903838
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(113C)methylidyne(15N)azaniumyl-3-(trifluoromethyl)phenyl]propanamide
CID 59140696
N-(3,4-difluorophenyl)-N'-(3,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967993
(2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide
CID 88553855
(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane
CID 160756711
3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 161146950

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5,6-difluoro-3H-indol-2-yl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide?
The IUPAC name of (2S)-3-(5,6-difluoro-3H-indol-2-yl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide (CID 158224368) is (2S)-3-(5,6-difluoro-3H-indol-2-yl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide.
What is the SMILES notation for (2S)-3-(5,6-difluoro-3H-indol-2-yl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide?
The canonical SMILES for (2S)-3-(5,6-difluoro-3H-indol-2-yl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide is [C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CC2=Nc3cc(F)c(F)cc3C2)cc1C.
What is the InChIKey of (2S)-3-(5,6-difluoro-3H-indol-2-yl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide?
The InChIKey is TZYDTJYYUIODFD-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17F2N3O2/c1-11-6-13(4-5-17(11)23-3)25-19(26)20(2,27)10-14-7-12-8-15(21)16(22)9-18(12)24-14/h4-6,8-9,27H,7,10H2,1-2H3,(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-3-(5,6-difluoro-3H-indol-2-yl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide?
(2S)-3-(5,6-difluoro-3H-indol-2-yl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide has a molecular weight of 369.37 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5,6-difluoro-3H-indol-2-yl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide is sourced from PubChem (CID 158224368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).