(3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate

C129H123ClF5N17O13 — CID 159950847

IUPAC(3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(Cl)c3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(F)c3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nc(F)c3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nc3ccc(C)cc3n2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@](C)(Cn2ccc3cc(C)ccc32)OC(C)=O)cc1C
InChIInChI=1S/C24H24N2O3.C22H21ClN2O2.C22H21FN2O2.C21H17F4N3O2.2C20H20N4O2/c1-16-6-9-22-20(12-16)10-11-26(22)15-24(4,29-18(3)27)23(28)14-19-7-8-21(25-5)17(2)13-19;2*1-14-5-8-20-17(9-14)18(23)12-25(20)13-22(3,27)21(26)11-16-6-7-19(24-4)15(2)10-16;1-12-4-7-17-14(8-12)19(22)27-28(17)11-20(2,30)18(29)10-13-5-6-16(26-3)15(9-13)21(23,24)25;1-13-5-8-18-17(9-13)22-23-24(18)12-20(3,26)19(25)11-15-6-7-16(21-4)14(2)10-15;1-13-5-7-17-18(9-13)23-24(22-17)12-20(3,26)19(25)11-15-6-8-16(21-4)14(2)10-15/h6-13H,14-15H2,1-4H3;2*5-10,12,27H,11,13H2,1-3H3;4-9,30H,10-11H2,1-2H3;2*5-10,26H,11-12H2,1-3H3/t24-;2*22-;3*20-/m000000/s1
InChIKeyOCCAFAVVADLVKI-NWHCVJRHSA-N
MW2249.95 g/mol
LogP25.42
Rot. Bonds31

About (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate

(3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate (PubChem CID 159950847) has the molecular formula C129H123ClF5N17O13 and a molecular weight of 2249.95 g/mol. Its IUPAC name is (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name(3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate
PubChem CID159950847
Molecular FormulaC129H123ClF5N17O13
Molecular Weight2249.95 g/mol
Exact Mass2247.91
IUPAC Name(3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(Cl)c3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(F)c3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nc(F)c3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nc3ccc(C)cc3n2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@](C)(Cn2ccc3cc(C)ccc32)OC(C)=O)cc1C
InChIInChI=1S/C24H24N2O3.C22H21ClN2O2.C22H21FN2O2.C21H17F4N3O2.2C20H20N4O2/c1-16-6-9-22-20(12-16)10-11-26(22)15-24(4,29-18(3)27)23(28)14-19-7-8-21(25-5)17(2)13-19;2*1-14-5-8-20-17(9-14)18(23)12-25(20)13-22(3,27)21(26)11-16-6-7-19(24-4)15(2)10-16;1-12-4-7-17-14(8-12)19(22)27-28(17)11-20(2,30)18(29)10-13-5-6-16(26-3)15(9-13)21(23,24)25;1-13-5-8-18-17(9-13)22-23-24(18)12-20(3,26)19(25)11-15-6-7-16(21-4)14(2)10-15;1-13-5-7-17-18(9-13)23-24(22-17)12-20(3,26)19(25)11-15-6-8-16(21-4)14(2)10-15/h6-13H,14-15H2,1-4H3;2*5-10,12,27H,11,13H2,1-3H3;4-9,30H,10-11H2,1-2H3;2*5-10,26H,11-12H2,1-3H3/t24-;2*22-;3*20-/m000000/s1
InChIKeyOCCAFAVVADLVKI-NWHCVJRHSA-N
XLogP25.42
TPSA350.06 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds31
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002249.95
LogP ≤ 525.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one);methane
CID 157134803
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-yl)butan-2-one
CID 157307665
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-4-(5-fluoroindazol-2-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-(5-methylindazol-1-yl)butan-2-one
CID 157877194
(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
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;methane
CID 158066300
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylpyrrolo[3,2-b]pyridin-1-yl)butan-2-one
CID 158226598
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-yl)butan-2-one
CID 158671509
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;methane
CID 158797843
(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one)
CID 158842713
(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
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;(3S)-4-(5-fluoroindazol-2-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-(5-methylindazol-1-yl)butan-2-one
CID 158952534
(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 (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate?
The IUPAC name of (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate (CID 159950847) is (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate.
What is the SMILES notation for (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate?
The canonical SMILES for (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(Cl)c3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(F)c3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nc(F)c3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nc3ccc(C)cc3n2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@](C)(Cn2ccc3cc(C)ccc32)OC(C)=O)cc1C.
What is the InChIKey of (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate?
The InChIKey is OCCAFAVVADLVKI-NWHCVJRHSA-N. The full InChI is InChI=1S/C24H24N2O3.C22H21ClN2O2.C22H21FN2O2.C21H17F4N3O2.2C20H20N4O2/c1-16-6-9-22-20(12-16)10-11-26(22)15-24(4,29-18(3)27)23(28)14-19-7-8-21(25-5)17(2)13-19;2*1-14-5-8-20-17(9-14)18(23)12-25(20)13-22(3,27)21(26)11-16-6-7-19(24-4)15(2)10-16;1-12-4-7-17-14(8-12)19(22)27-28(17)11-20(2,30)18(29)10-13-5-6-16(26-3)15(9-13)21(23,24)25;1-13-5-8-18-17(9-13)22-23-24(18)12-20(3,26)19(25)11-15-6-7-16(21-4)14(2)10-15;1-13-5-7-17-18(9-13)23-24(22-17)12-20(3,26)19(25)11-15-6-8-16(21-4)14(2)10-15/h6-13H,14-15H2,1-4H3;2*5-10,12,27H,11,13H2,1-3H3;4-9,30H,10-11H2,1-2H3;2*5-10,26H,11-12H2,1-3H3/t24-;2*22-;3*20-/m000000/s1.
What are the key properties of (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate?
(3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate has a molecular weight of 2249.95 g/mol, XLogP of 25.42, 31 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate is sourced from PubChem (CID 159950847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).