3-(6-fluoroindol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(4-methylindol-1-yl)butan-2-one;tetrakis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methylindol-1-yl)butan-2-one);methane

C154H136F22N14O7 — CID 158560585

IUPAC3-(6-fluoroindol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(4-methylindol-1-yl)butan-2-one;tetrakis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methylindol-1-yl)butan-2-one);methane
SMILESC.[C-]#[N+]c1ccc(CC(=O)C(C)(C)N2CCc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3c(C)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3ccc(F)cc32)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O.5C22H19F3N2O.C21H16F4N2O.CH4/c5*1-14-5-8-19-16(11-14)9-10-27(19)21(2,3)20(28)13-15-6-7-18(26-4)17(12-15)22(23,24)25;1-14-6-5-7-19-16(14)10-11-27(19)21(2,3)20(28)13-15-8-9-18(26-4)17(12-15)22(23,24)25;1-20(2,27-9-8-14-5-6-15(22)12-18(14)27)19(28)11-13-4-7-17(26-3)16(10-13)21(23,24)25;/h5-8,11-12H,9-10,13H2,1-3H3;5*5-12H,13H2,1-3H3;4-10,12H,11H2,1-2H3;1H4
InChIKeyHQVIXISFESMCTF-UHFFFAOYSA-N
MW2712.83 g/mol
LogP42.38
Rot. Bonds28

About 3-(6-fluoroindol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(4-methylindol-1-yl)butan-2-one;tetrakis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methylindol-1-yl)butan-2-one);methane

3-(6-fluoroindol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(4-methylindol-1-yl)butan-2-one;tetrakis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methylindol-1-yl)butan-2-one);methane (PubChem CID 158560585) has the molecular formula C154H136F22N14O7 and a molecular weight of 2712.83 g/mol. Its IUPAC name is 3-(6-fluoroindol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(4-methylindol-1-yl)butan-2-one;tetrakis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methylindol-1-yl)butan-2-one);methane.

Molecular Properties

Compound Name3-(6-fluoroindol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(4-methylindol-1-yl)butan-2-one;tetrakis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methylindol-1-yl)butan-2-one);methane
PubChem CID158560585
Molecular FormulaC154H136F22N14O7
Molecular Weight2712.83 g/mol
Exact Mass2711.04
IUPAC Name3-(6-fluoroindol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(4-methylindol-1-yl)butan-2-one;tetrakis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methylindol-1-yl)butan-2-one);methane
SMILESC.[C-]#[N+]c1ccc(CC(=O)C(C)(C)N2CCc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3c(C)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3ccc(F)cc32)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O.5C22H19F3N2O.C21H16F4N2O.CH4/c5*1-14-5-8-19-16(11-14)9-10-27(19)21(2,3)20(28)13-15-6-7-18(26-4)17(12-15)22(23,24)25;1-14-6-5-7-19-16(14)10-11-27(19)21(2,3)20(28)13-15-8-9-18(26-4)17(12-15)22(23,24)25;1-20(2,27-9-8-14-5-6-15(22)12-18(14)27)19(28)11-13-4-7-17(26-3)16(10-13)21(23,24)25;/h5-8,11-12H,9-10,13H2,1-3H3;5*5-12H,13H2,1-3H3;4-10,12H,11H2,1-2H3;1H4
InChIKeyHQVIXISFESMCTF-UHFFFAOYSA-N
XLogP42.38
TPSA182.83 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002712.83
LogP ≤ 542.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-(6-fluoroindol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(4-methylindol-1-yl)butan-2-one;tetrakis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methylindol-1-yl)butan-2-one);methane with MolForge

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Related Compounds

[3,5-Bis[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-(2,6-difluoro-3-pyridin-2-ylphenyl)methanone
CID 140293754
3,6-Bis(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)phenyl]carbazole;3,6-bis(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)phenyl]carbazole;9-[3,5-bis(2-pyridin-2-ylpropan-2-yl)phenyl]-3,6-dimethylcarbazole;9-(4-fluorophenyl)-3,6-dimethylcarbazole;9-[4-(1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-yl)phenyl]-3,6-bis(2-phenylpropan-2-yl)carbazole;9-(3,4,5-trimethylphenyl)-3,6-bis[(2,4,6-trimethylphenyl)methyl]carbazole
CID 157475508
CID 157478809
CID 157478809
3-(5-Fluoro-6-phenylindol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 157988847
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(7-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-3-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one
CID 158038624
3-[4-Fluoro-6-(4-fluorophenyl)indol-1-yl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 158224844
4-[1-[3,5-bis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[1-(4-tert-butylphenyl)-2-methylindol-1-ium-3-ylidene]-2-[1-(4-tert-butylphenyl)-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[2-methyl-1-(4-methylphenyl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(4-methylphenyl)indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-(2-methyl-1-phenylindol-1-ium-3-ylidene)-2-(2-methyl-1-phenylindol-3-yl)-3-oxocyclobuten-1-olate
CID 158643499
4-[1-[2,4-Bis(trifluoromethyl)phenyl]-8-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione;4-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione;4-[2-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione;4-(4,5-dipyridin-2-ylcarbazol-9-yl)-2-(2-phenylphenyl)isoindole-1,3-dione
CID 158725657
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one
CID 158865524
1H-indole;3-[[2-methyl-6-(trifluoromethyl)phenyl]methyl]-1H-indole;1-[4-[3-[[2-methyl-6-(trifluoromethyl)phenyl]methyl]indol-1-yl]phenyl]ethanone;1-[4-[3-[[2-methyl-6-(trifluoromethyl)phenyl]methyl]indol-1-yl]phenyl]propan-1-one;3-[1-[2-methyl-6-(trifluoromethyl)phenyl]propyl]-1H-indole
CID 159199934
(2,3-Dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone;[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 159249313
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(7-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-3-phenylindol-1-yl)butan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-phenylindol-1-yl)butan-2-one
CID 159376432

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoroindol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(4-methylindol-1-yl)butan-2-one;tetrakis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methylindol-1-yl)butan-2-one);methane?
The IUPAC name of 3-(6-fluoroindol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(4-methylindol-1-yl)butan-2-one;tetrakis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methylindol-1-yl)butan-2-one);methane (CID 158560585) is 3-(6-fluoroindol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(4-methylindol-1-yl)butan-2-one;tetrakis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methylindol-1-yl)butan-2-one);methane.
What is the SMILES notation for 3-(6-fluoroindol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(4-methylindol-1-yl)butan-2-one;tetrakis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methylindol-1-yl)butan-2-one);methane?
The canonical SMILES for 3-(6-fluoroindol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(4-methylindol-1-yl)butan-2-one;tetrakis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methylindol-1-yl)butan-2-one);methane is C.[C-]#[N+]c1ccc(CC(=O)C(C)(C)N2CCc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3c(C)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc3ccc(F)cc32)cc1C(F)(F)F.
What is the InChIKey of 3-(6-fluoroindol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(4-methylindol-1-yl)butan-2-one;tetrakis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methylindol-1-yl)butan-2-one);methane?
The InChIKey is HQVIXISFESMCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O.5C22H19F3N2O.C21H16F4N2O.CH4/c5*1-14-5-8-19-16(11-14)9-10-27(19)21(2,3)20(28)13-15-6-7-18(26-4)17(12-15)22(23,24)25;1-14-6-5-7-19-16(14)10-11-27(19)21(2,3)20(28)13-15-8-9-18(26-4)17(12-15)22(23,24)25;1-20(2,27-9-8-14-5-6-15(22)12-18(14)27)19(28)11-13-4-7-17(26-3)16(10-13)21(23,24)25;/h5-8,11-12H,9-10,13H2,1-3H3;5*5-12H,13H2,1-3H3;4-10,12H,11H2,1-2H3;1H4.
What are the key properties of 3-(6-fluoroindol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(4-methylindol-1-yl)butan-2-one;tetrakis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methylindol-1-yl)butan-2-one);methane?
3-(6-fluoroindol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(4-methylindol-1-yl)butan-2-one;tetrakis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methylindol-1-yl)butan-2-one);methane has a molecular weight of 2712.83 g/mol, XLogP of 42.38, 28 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoroindol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(4-methylindol-1-yl)butan-2-one;tetrakis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(5-methylindol-1-yl)butan-2-one);methane is sourced from PubChem (CID 158560585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).