(3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one

C140H124ClF8IN14O16 — CID 158509733

About (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one

(3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one (PubChem CID 158509733) has the molecular formula C140H124ClF8IN14O16 and a molecular weight of 2572.95 g/mol. Its IUPAC name is (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one.

Molecular Properties

• Compound Name: (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one
• PubChem CID: 158509733
• Molecular Formula: C140H124ClF8IN14O16
• Molecular Weight: 2572.95 g/mol
• Exact Mass: 2570.79
• IUPAC Name: (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one
• SMILES: [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CO[C@@](C)(Cn2ccc3cc(F)ccc32)C(=O)Cc2ccc([N+]#[C-])c(C)c2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(F)cccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C(F)(F)F)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(Cl)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(I)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc([N+](=O)[O-])ccc32)cc1C(F)(F)F
• InChI: InChI=1S/C34H32FN3O4.C22H19F3N2O2.C21H19ClN2O2.C21H16F3N3O4.C21H19FN2O2.C21H19IN2O2/c1-22-15-24(7-10-28(22)36-5)17-31(39)33(3,41)21-42-34(4,20-38-14-13-26-19-27(35)9-12-30(26)38)32(40)18-25-8-11-29(37-6)23(2)16-25;1-14-10-15(4-6-18(14)26-3)11-20(28)21(2,29)13-27-9-8-16-12-17(22(23,24)25)5-7-19(16)27;1-14-10-15(4-6-18(14)23-3)11-20(25)21(2,26)13-24-9-8-16-12-17(22)5-7-19(16)24;1-20(29,12-26-8-7-14-11-15(27(30)31)4-6-18(14)26)19(28)10-13-3-5-17(25-2)16(9-13)21(22,23)24;1-14-11-15(7-8-18(14)23-3)12-20(25)21(2,26)13-24-10-9-16-17(22)5-4-6-19(16)24;1-14-10-15(4-6-18(14)23-3)11-20(25)21(2,26)13-24-9-8-16-12-17(22)5-7-19(16)24/h7-16,19,41H,17-18,20-21H2,1-4H3;4-10,12,29H,11,13H2,1-2H3;4-10,12,26H,11,13H2,1-2H3;3-9,11,29H,10,12H2,1H3;4-11,26H,12-13H2,1-2H3;4-10,12,26H,11,13H2,1-2H3/t33-,34-;2*21-;20-;2*21-/m000000/s1
• InChIKey: HKXFEJLOLYBFSK-MIKVXYSKSA-N
• XLogP: 30.00
• TPSA: 353.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2572.95
LogP ≤ 5	30.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one?

The IUPAC name of (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one (CID 158509733) is (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one.

What is the SMILES notation for (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one?

The canonical SMILES for (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CO[C@@](C)(Cn2ccc3cc(F)ccc32)C(=O)Cc2ccc([N+]#[C-])c(C)c2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(F)cccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C(F)(F)F)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(Cl)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(I)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc([N+](=O)[O-])ccc32)cc1C(F)(F)F.

What is the InChIKey of (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one?

The InChIKey is HKXFEJLOLYBFSK-MIKVXYSKSA-N. The full InChI is InChI=1S/C34H32FN3O4.C22H19F3N2O2.C21H19ClN2O2.C21H16F3N3O4.C21H19FN2O2.C21H19IN2O2/c1-22-15-24(7-10-28(22)36-5)17-31(39)33(3,41)21-42-34(4,20-38-14-13-26-19-27(35)9-12-30(26)38)32(40)18-25-8-11-29(37-6)23(2)16-25;1-14-10-15(4-6-18(14)26-3)11-20(28)21(2,29)13-27-9-8-16-12-17(22(23,24)25)5-7-19(16)27;1-14-10-15(4-6-18(14)23-3)11-20(25)21(2,26)13-24-9-8-16-12-17(22)5-7-19(16)24;1-20(29,12-26-8-7-14-11-15(27(30)31)4-6-18(14)26)19(28)10-13-3-5-17(25-2)16(9-13)21(22,23)24;1-14-11-15(7-8-18(14)23-3)12-20(25)21(2,26)13-24-10-9-16-17(22)5-4-6-19(16)24;1-14-10-15(4-6-18(14)23-3)11-20(25)21(2,26)13-24-9-8-16-12-17(22)5-7-19(16)24/h7-16,19,41H,17-18,20-21H2,1-4H3;4-10,12,29H,11,13H2,1-2H3;4-10,12,26H,11,13H2,1-2H3;3-9,11,29H,10,12H2,1H3;4-11,26H,12-13H2,1-2H3;4-10,12,26H,11,13H2,1-2H3/t33-,34-;2*21-;20-;2*21-/m000000/s1.

What are the key properties of (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one?

(3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one has a molecular weight of 2572.95 g/mol, XLogP of 30.00, 37 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one is sourced from PubChem (CID 158509733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).