(3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3R)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-4-(5-methoxyindol-1-yl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-nitroindol-1-yl)butan-2-one;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-5-carbonitrile;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid

C172H159ClF2N18O21 — CID 159918388

IUPAC(3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3R)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-4-(5-methoxyindol-1-yl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-nitroindol-1-yl)butan-2-one;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-5-carbonitrile;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C(=O)O)c3ccccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c([N+](=O)[O-])cccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C#N)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(Cl)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(F)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(OC)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@](C)(O)Cn2ccc3cc(F)ccc32)cc1C
InChIInChI=1S/C22H19N3O2.C22H20N2O4.C22H22N2O3.C22H22N2O2.C21H19ClN2O2.2C21H19FN2O2.C21H19N3O4/c1-15-10-16(4-6-19(15)24-3)12-21(26)22(2,27)14-25-9-8-18-11-17(13-23)5-7-20(18)25;1-14-10-15(8-9-18(14)23-3)11-20(25)22(2,28)13-24-12-17(21(26)27)16-6-4-5-7-19(16)24;1-15-11-16(5-7-19(15)23-3)12-21(25)22(2,26)14-24-10-9-17-13-18(27-4)6-8-20(17)24;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;3*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;1-14-11-15(7-8-17(14)22-3)12-20(25)21(2,26)13-23-10-9-16-18(23)5-4-6-19(16)24(27)28/h4-11,27H,12,14H2,1-2H3;4-10,12,28H,11,13H2,1-2H3,(H,26,27);5-11,13,26H,12,14H2,1-2,4H3;5-12,26H,13-14H2,1-3H3;3*4-10,12,26H,11,13H2,1-2H3;4-11,26H,12-13H2,1-2H3/t4*22-;4*21-/m00000100/s1
InChIKeyNYBUPQXIBZPGNP-BESHHACZSA-N
MW2887.72 g/mol
LogP33.23
Rot. Bonds43

About (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3R)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-4-(5-methoxyindol-1-yl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-nitroindol-1-yl)butan-2-one;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-5-carbonitrile;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid

(3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3R)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-4-(5-methoxyindol-1-yl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-nitroindol-1-yl)butan-2-one;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-5-carbonitrile;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid (PubChem CID 159918388) has the molecular formula C172H159ClF2N18O21 and a molecular weight of 2887.72 g/mol. Its IUPAC name is (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3R)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-4-(5-methoxyindol-1-yl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-nitroindol-1-yl)butan-2-one;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-5-carbonitrile;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3R)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-4-(5-methoxyindol-1-yl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-nitroindol-1-yl)butan-2-one;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-5-carbonitrile;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid
PubChem CID159918388
Molecular FormulaC172H159ClF2N18O21
Molecular Weight2887.72 g/mol
Exact Mass2885.16
IUPAC Name(3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3R)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-4-(5-methoxyindol-1-yl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-nitroindol-1-yl)butan-2-one;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-5-carbonitrile;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C(=O)O)c3ccccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c([N+](=O)[O-])cccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C#N)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(Cl)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(F)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(OC)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@](C)(O)Cn2ccc3cc(F)ccc32)cc1C
InChIInChI=1S/C22H19N3O2.C22H20N2O4.C22H22N2O3.C22H22N2O2.C21H19ClN2O2.2C21H19FN2O2.C21H19N3O4/c1-15-10-16(4-6-19(15)24-3)12-21(26)22(2,27)14-25-9-8-18-11-17(13-23)5-7-20(18)25;1-14-10-15(8-9-18(14)23-3)11-20(25)22(2,28)13-24-12-17(21(26)27)16-6-4-5-7-19(16)24;1-15-11-16(5-7-19(15)23-3)12-21(25)22(2,26)14-24-10-9-17-13-18(27-4)6-8-20(17)24;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;3*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;1-14-11-15(7-8-17(14)22-3)12-20(25)21(2,26)13-23-10-9-16-18(23)5-4-6-19(16)24(27)28/h4-11,27H,12,14H2,1-2H3;4-10,12,28H,11,13H2,1-2H3,(H,26,27);5-11,13,26H,12,14H2,1-2,4H3;5-12,26H,13-14H2,1-3H3;3*4-10,12,26H,11,13H2,1-2H3;4-11,26H,12-13H2,1-2H3/t4*22-;4*21-/m00000100/s1
InChIKeyNYBUPQXIBZPGNP-BESHHACZSA-N
XLogP33.23
TPSA486.18 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds43
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002887.72
LogP ≤ 533.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

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'}

Analyze (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3R)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-4-(5-methoxyindol-1-yl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-nitroindol-1-yl)butan-2-one;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-5-carbonitrile;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid with MolForge

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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;(3R)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-4-(5-methoxyindol-1-yl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-nitroindol-1-yl)butan-2-one;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-5-carbonitrile;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid?
The IUPAC name of (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3R)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-4-(5-methoxyindol-1-yl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-nitroindol-1-yl)butan-2-one;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-5-carbonitrile;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid (CID 159918388) is (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3R)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-4-(5-methoxyindol-1-yl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-nitroindol-1-yl)butan-2-one;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-5-carbonitrile;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid.
What is the SMILES notation for (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3R)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-4-(5-methoxyindol-1-yl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-nitroindol-1-yl)butan-2-one;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-5-carbonitrile;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid?
The canonical SMILES for (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3R)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-4-(5-methoxyindol-1-yl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-nitroindol-1-yl)butan-2-one;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-5-carbonitrile;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C(=O)O)c3ccccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c([N+](=O)[O-])cccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C#N)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(Cl)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(F)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(OC)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@](C)(O)Cn2ccc3cc(F)ccc32)cc1C.
What is the InChIKey of (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3R)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-4-(5-methoxyindol-1-yl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-nitroindol-1-yl)butan-2-one;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-5-carbonitrile;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid?
The InChIKey is NYBUPQXIBZPGNP-BESHHACZSA-N. The full InChI is InChI=1S/C22H19N3O2.C22H20N2O4.C22H22N2O3.C22H22N2O2.C21H19ClN2O2.2C21H19FN2O2.C21H19N3O4/c1-15-10-16(4-6-19(15)24-3)12-21(26)22(2,27)14-25-9-8-18-11-17(13-23)5-7-20(18)25;1-14-10-15(8-9-18(14)23-3)11-20(25)22(2,28)13-24-12-17(21(26)27)16-6-4-5-7-19(16)24;1-15-11-16(5-7-19(15)23-3)12-21(25)22(2,26)14-24-10-9-17-13-18(27-4)6-8-20(17)24;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;3*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;1-14-11-15(7-8-17(14)22-3)12-20(25)21(2,26)13-23-10-9-16-18(23)5-4-6-19(16)24(27)28/h4-11,27H,12,14H2,1-2H3;4-10,12,28H,11,13H2,1-2H3,(H,26,27);5-11,13,26H,12,14H2,1-2,4H3;5-12,26H,13-14H2,1-3H3;3*4-10,12,26H,11,13H2,1-2H3;4-11,26H,12-13H2,1-2H3/t4*22-;4*21-/m00000100/s1.
What are the key properties of (3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3R)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-4-(5-methoxyindol-1-yl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-nitroindol-1-yl)butan-2-one;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-5-carbonitrile;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid?
(3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3R)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-4-(5-methoxyindol-1-yl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-nitroindol-1-yl)butan-2-one;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-5-carbonitrile;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid has a molecular weight of 2887.72 g/mol, XLogP of 33.23, 43 rotatable bonds, 9 hydrogen bond donors, and 29 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;(3R)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-4-(5-methoxyindol-1-yl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-nitroindol-1-yl)butan-2-one;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-5-carbonitrile;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid is sourced from PubChem (CID 159918388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).