(3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one

C27H22F2N2O2 — CID 153152379

IUPAC(3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(F)cc(-c4ccc(F)cc4)cc32)cc1C
InChIInChI=1S/C27H22F2N2O2/c1-17-12-18(4-9-24(17)30-3)13-26(32)27(2,33)16-31-11-10-22-23(29)14-20(15-25(22)31)19-5-7-21(28)8-6-19/h4-12,14-15,33H,13,16H2,1-2H3/t27-/m0/s1
InChIKeyWASWHBKUCWWEIM-MHZLTWQESA-N
MW444.48 g/mol
LogP6.01
Rot. Bonds6

About (3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one

(3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one (PubChem CID 153152379) has the molecular formula C27H22F2N2O2 and a molecular weight of 444.48 g/mol. Its IUPAC name is (3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
PubChem CID153152379
Molecular FormulaC27H22F2N2O2
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Name(3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(F)cc(-c4ccc(F)cc4)cc32)cc1C
InChIInChI=1S/C27H22F2N2O2/c1-17-12-18(4-9-24(17)30-3)13-26(32)27(2,33)16-31-11-10-22-23(29)14-20(15-25(22)31)19-5-7-21(28)8-6-19/h4-12,14-15,33H,13,16H2,1-2H3/t27-/m0/s1
InChIKeyWASWHBKUCWWEIM-MHZLTWQESA-N
XLogP6.01
TPSA46.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 56.01
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
2-Amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(4-fluorophenyl)ethyl]-1-phenylindol-5-yl]propanoic acid
CID 68518103
1,1,1-Trifluoro-4-[1-phenyl-3-(2-phenylethyl)indol-5-yl]butan-2-one
CID 59317914
(5R)-5-(4-fluorophenyl)-3-(1-methylindol-6-yl)cyclohex-2-en-1-one
CID 44144026
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-(2-fluoro-N-methyl-anilino)phenyl]methyl]indol-3-yl]acetic acid
CID 49776035
2-[1-[[3-(3-fluoro-N-methyl-anilino)phenyl]methyl]indol-3-yl]acetic acid
CID 49776036

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
The IUPAC name of (3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one (CID 153152379) is (3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(F)cc(-c4ccc(F)cc4)cc32)cc1C.
What is the InChIKey of (3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
The InChIKey is WASWHBKUCWWEIM-MHZLTWQESA-N. The full InChI is InChI=1S/C27H22F2N2O2/c1-17-12-18(4-9-24(17)30-3)13-26(32)27(2,33)16-31-11-10-22-23(29)14-20(15-25(22)31)19-5-7-21(28)8-6-19/h4-12,14-15,33H,13,16H2,1-2H3/t27-/m0/s1.
What are the key properties of (3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
(3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one has a molecular weight of 444.48 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 153152379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).