(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one

C27H20F4N2O2 — CID 152952496

IUPAC(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(F)c(-c4ccccc4)cc32)cc1C(F)(F)F
InChIInChI=1S/C27H20F4N2O2/c1-26(35,25(34)13-17-8-9-23(32-2)21(12-17)27(29,30)31)16-33-11-10-19-14-22(28)20(15-24(19)33)18-6-4-3-5-7-18/h3-12,14-15,35H,13,16H2,1H3/t26-/m0/s1
InChIKeyUOZAOUWVCDFSCO-SANMLTNESA-N
MW480.46 g/mol
LogP6.58
Rot. Bonds6

About (3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one

(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (PubChem CID 152952496) has the molecular formula C27H20F4N2O2 and a molecular weight of 480.46 g/mol. Its IUPAC name is (3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
PubChem CID152952496
Molecular FormulaC27H20F4N2O2
Molecular Weight480.46 g/mol
Exact Mass480.15
IUPAC Name(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(F)c(-c4ccccc4)cc32)cc1C(F)(F)F
InChIInChI=1S/C27H20F4N2O2/c1-26(35,25(34)13-17-8-9-23(32-2)21(12-17)27(29,30)31)16-33-11-10-19-14-22(28)20(15-24(19)33)18-6-4-3-5-7-18/h3-12,14-15,35H,13,16H2,1H3/t26-/m0/s1
InChIKeyUOZAOUWVCDFSCO-SANMLTNESA-N
XLogP6.58
TPSA46.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.46
LogP ≤ 56.58
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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Related Compounds

3-[1-Phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 25052581
1-Phenyl-3-(phenylmethyl)-1H-indole-5-propanoic acid
CID 59317854
3-[1-(4-Fluorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 59317915
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoro-5-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 122640074
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 122640145
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-2-hydroxy-2-methylpropanamide
CID 126505404
1,1,1-Trifluoro-4-[1-phenyl-3-(2-phenylethyl)indol-5-yl]butan-2-one
CID 59317914
3-[1-Benzyl-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 118711992
5-methyl-3-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]-4H-1,2-oxazole-5-carboxylic acid
CID 53322242
2-[4-(1-Methylindol-5-yl)phenyl]acetic acid
CID 82039897
2-[4-[1-Methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]phenyl]acetic acid
CID 177379489
2-[1-[[3-[N-methyl-4-(trifluoromethyl)anilino]phenyl]methyl]indol-3-yl]acetic acid
CID 49776046

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of (3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (CID 152952496) is (3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(F)c(-c4ccccc4)cc32)cc1C(F)(F)F.
What is the InChIKey of (3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The InChIKey is UOZAOUWVCDFSCO-SANMLTNESA-N. The full InChI is InChI=1S/C27H20F4N2O2/c1-26(35,25(34)13-17-8-9-23(32-2)21(12-17)27(29,30)31)16-33-11-10-19-14-22(28)20(15-24(19)33)18-6-4-3-5-7-18/h3-12,14-15,35H,13,16H2,1H3/t26-/m0/s1.
What are the key properties of (3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one has a molecular weight of 480.46 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 152952496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).