(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one

C27H23FN2O2 — CID 146896813

IUPAC(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(F)c(-c4ccccc4)cc32)cc1C
InChIInChI=1S/C27H23FN2O2/c1-18-13-19(9-10-24(18)29-3)14-26(31)27(2,32)17-30-12-11-21-15-23(28)22(16-25(21)30)20-7-5-4-6-8-20/h4-13,15-16,32H,14,17H2,1-2H3/t27-/m0/s1
InChIKeyUCMFGPWTZYKJNP-MHZLTWQESA-N
MW426.49 g/mol
LogP5.87
Rot. Bonds6

About (3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one

(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one (PubChem CID 146896813) has the molecular formula C27H23FN2O2 and a molecular weight of 426.49 g/mol. Its IUPAC name is (3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
PubChem CID146896813
Molecular FormulaC27H23FN2O2
Molecular Weight426.49 g/mol
Exact Mass426.17
IUPAC Name(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(F)c(-c4ccccc4)cc32)cc1C
InChIInChI=1S/C27H23FN2O2/c1-18-13-19(9-10-24(18)29-3)14-26(31)27(2,32)17-30-12-11-21-15-23(28)22(16-25(21)30)20-7-5-4-6-8-20/h4-13,15-16,32H,14,17H2,1-2H3/t27-/m0/s1
InChIKeyUCMFGPWTZYKJNP-MHZLTWQESA-N
XLogP5.87
TPSA46.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.87
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
[4-(1-Hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methylindol-5-yl)phenyl]methanone
CID 86272688
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
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-[4-(1-Acetylindol-5-yl)phenyl]acetic acid
CID 177660686
4-[1-(4-fluorobenzyl)-1H-indol-3-yl]butanoic acid
CID 20887554

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
The IUPAC name of (3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one (CID 146896813) is (3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(F)c(-c4ccccc4)cc32)cc1C.
What is the InChIKey of (3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
The InChIKey is UCMFGPWTZYKJNP-MHZLTWQESA-N. The full InChI is InChI=1S/C27H23FN2O2/c1-18-13-19(9-10-24(18)29-3)14-26(31)27(2,32)17-30-12-11-21-15-23(28)22(16-25(21)30)20-7-5-4-6-8-20/h4-13,15-16,32H,14,17H2,1-2H3/t27-/m0/s1.
What are the key properties of (3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one has a molecular weight of 426.49 g/mol, XLogP of 5.87, 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-methylphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 146896813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).