3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one

C27H19F5N2O — CID 158224844

IUPAC3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3c(F)cc(-c4ccc(F)cc4)cc32)cc1C(F)(F)F
InChIInChI=1S/C27H19F5N2O/c1-26(2,25(35)13-16-4-9-23(33-3)21(12-16)27(30,31)32)34-11-10-20-22(29)14-18(15-24(20)34)17-5-7-19(28)8-6-17/h4-12,14-15H,13H2,1-2H3
InChIKeyXDQSNJGFXLAITA-UHFFFAOYSA-N
MW482.45 g/mol
LogP7.70
Rot. Bonds5

About 3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one

3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (PubChem CID 158224844) has the molecular formula C27H19F5N2O and a molecular weight of 482.45 g/mol. Its IUPAC name is 3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
PubChem CID158224844
Molecular FormulaC27H19F5N2O
Molecular Weight482.45 g/mol
Exact Mass482.14
IUPAC Name3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3c(F)cc(-c4ccc(F)cc4)cc32)cc1C(F)(F)F
InChIInChI=1S/C27H19F5N2O/c1-26(2,25(35)13-16-4-9-23(33-3)21(12-16)27(30,31)32)34-11-10-20-22(29)14-18(15-24(20)34)17-5-7-19(28)8-6-17/h4-12,14-15H,13H2,1-2H3
InChIKeyXDQSNJGFXLAITA-UHFFFAOYSA-N
XLogP7.70
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.45
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(3R)-5-(2-fluorophenyl)-1-methyl-3-[(1-methylindol-3-yl)methyl]-3H-1,4-benzodiazepin-2-one
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N-cyano-3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]propanamide
CID 59317878
[4-Fluoro-1-(5-fluoropentyl)indol-3-yl]-(4-propylnaphthalen-1-yl)methanone
CID 72948786
(2E)-7-fluoro-2-[(1-methylindol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 129056674
(2E)-2-[(1-ethylindol-5-yl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one
CID 129056682
(2E)-2-[(1-methylindol-6-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 134148869
(2E)-2-[(1-ethylindol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 134149555
(2E)-2-[(1-methylindol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of 3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (CID 158224844) is 3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for 3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3c(F)cc(-c4ccc(F)cc4)cc32)cc1C(F)(F)F.
What is the InChIKey of 3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The InChIKey is XDQSNJGFXLAITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F5N2O/c1-26(2,25(35)13-16-4-9-23(33-3)21(12-16)27(30,31)32)34-11-10-20-22(29)14-18(15-24(20)34)17-5-7-19(28)8-6-17/h4-12,14-15H,13H2,1-2H3.
What are the key properties of 3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one has a molecular weight of 482.45 g/mol, XLogP of 7.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 158224844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).