(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tetrakis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one

C186H177F5N18O20 — CID 159546988

About (3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tetrakis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-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-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tetrakis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-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 159546988) has the molecular formula C186H177F5N18O20 and a molecular weight of 3079.56 g/mol. Its IUPAC name is (3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tetrakis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-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-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tetrakis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-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: 159546988
• Molecular Formula: C186H177F5N18O20
• Molecular Weight: 3079.56 g/mol
• Exact Mass: 3077.33
• IUPAC Name: (3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tetrakis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-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(C)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)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc([N+](=O)[O-])ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3ccc(F)cc32)cc1C
• InChI: InChI=1S/C35H35N3O4.4C22H22N2O2.C21H16F3N3O4.2C21H19FN2O2/c1-23-8-13-31-28(16-23)14-15-38(31)21-35(5,33(40)20-27-10-12-30(37-7)25(3)18-27)42-22-34(4,41)32(39)19-26-9-11-29(36-6)24(2)17-26;4*1-15-5-8-20-18(11-15)9-10-24(20)14-22(3,26)21(25)13-17-6-7-19(23-4)16(2)12-17;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;1-14-10-15(4-7-18(14)23-3)11-20(25)21(2,26)13-24-9-8-16-5-6-17(22)12-19(16)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/h8-18,41H,19-22H2,1-5H3;4*5-12,26H,13-14H2,1-3H3;3-9,11,29H,10,12H2,1H3;4-10,12,26H,11,13H2,1-2H3;4-11,26H,12-13H2,1-2H3/t34-,35-;4*22-;20-;2*21-/m00000000/s1
• InChIKey: MEXQRBCKLFFBTL-JBUJQIQFSA-N
• XLogP: 37.39
• TPSA: 446.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 47
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3079.56
LogP ≤ 5	37.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tetrakis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-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-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tetrakis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-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 159546988) is (3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tetrakis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-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-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tetrakis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-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-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tetrakis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-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(C)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)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc([N+](=O)[O-])ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3ccc(F)cc32)cc1C.

What is the InChIKey of (3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tetrakis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-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 MEXQRBCKLFFBTL-JBUJQIQFSA-N. The full InChI is InChI=1S/C35H35N3O4.4C22H22N2O2.C21H16F3N3O4.2C21H19FN2O2/c1-23-8-13-31-28(16-23)14-15-38(31)21-35(5,33(40)20-27-10-12-30(37-7)25(3)18-27)42-22-34(4,41)32(39)19-26-9-11-29(36-6)24(2)17-26;4*1-15-5-8-20-18(11-15)9-10-24(20)14-22(3,26)21(25)13-17-6-7-19(23-4)16(2)12-17;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;1-14-10-15(4-7-18(14)23-3)11-20(25)21(2,26)13-24-9-8-16-5-6-17(22)12-19(16)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/h8-18,41H,19-22H2,1-5H3;4*5-12,26H,13-14H2,1-3H3;3-9,11,29H,10,12H2,1H3;4-10,12,26H,11,13H2,1-2H3;4-11,26H,12-13H2,1-2H3/t34-,35-;4*22-;20-;2*21-/m00000000/s1.

What are the key properties of (3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tetrakis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-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-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tetrakis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-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 3079.56 g/mol, XLogP of 37.39, 47 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tetrakis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-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 159546988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).