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

C21H16F4N2O2 — CID 147062978

IUPAC(3S)-4-(5-fluoroindol-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)ccc32)cc1C(F)(F)F
InChIInChI=1S/C21H16F4N2O2/c1-20(29,12-27-8-7-14-11-15(22)4-6-18(14)27)19(28)10-13-3-5-17(26-2)16(9-13)21(23,24)25/h3-9,11,29H,10,12H2,1H3/t20-/m0/s1
InChIKeyBDNNPEOLQDIQFR-FQEVSTJZSA-N
MW404.36 g/mol
LogP4.91
Rot. Bonds5

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

(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (PubChem CID 147062978) has the molecular formula C21H16F4N2O2 and a molecular weight of 404.36 g/mol. Its IUPAC name is (3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
PubChem CID147062978
Molecular FormulaC21H16F4N2O2
Molecular Weight404.36 g/mol
Exact Mass404.11
IUPAC Name(3S)-4-(5-fluoroindol-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)ccc32)cc1C(F)(F)F
InChIInChI=1S/C21H16F4N2O2/c1-20(29,12-27-8-7-14-11-15(22)4-6-18(14)27)19(28)10-13-3-5-17(26-2)16(9-13)21(23,24)25/h3-9,11,29H,10,12H2,1H3/t20-/m0/s1
InChIKeyBDNNPEOLQDIQFR-FQEVSTJZSA-N
XLogP4.91
TPSA46.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 54.91
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
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
3-(1-methyl-1H-indol-5-yl)propanoic acid
CID 17827260
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
Tert-butyl 2-(1-benzylindol-5-yl)acetate
CID 365321
4-[1-(4-fluorobenzyl)-1H-indol-3-yl]butanoic acid
CID 20887554
2-[1-[[3-[N-methyl-2,4-bis(trifluoromethyl)anilino]phenyl]methyl]indol-3-yl]acetic acid
CID 49776060

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of (3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (CID 147062978) is (3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-(5-fluoroindol-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)ccc32)cc1C(F)(F)F.
What is the InChIKey of (3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The InChIKey is BDNNPEOLQDIQFR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H16F4N2O2/c1-20(29,12-27-8-7-14-11-15(22)4-6-18(14)27)19(28)10-13-3-5-17(26-2)16(9-13)21(23,24)25/h3-9,11,29H,10,12H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one has a molecular weight of 404.36 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 147062978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).