[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

C18H14Cl3N3O3 — CID 47006547

IUPAC[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C18H14Cl3N3O3/c1-7-11(9-5-3-4-6-10(9)23-7)16(25)8(2)27-18(26)15-12(19)14(22)13(20)17(21)24-15/h3-6,8,23H,1-2H3,(H2,22,24)
InChIKeyHJVKSHJYYKZTHY-UHFFFAOYSA-N
MW426.69 g/mol
LogP4.84
Rot. Bonds4

About [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 47006547) has the molecular formula C18H14Cl3N3O3 and a molecular weight of 426.69 g/mol. Its IUPAC name is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID47006547
Molecular FormulaC18H14Cl3N3O3
Molecular Weight426.69 g/mol
Exact Mass425.01
IUPAC Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C18H14Cl3N3O3/c1-7-11(9-5-3-4-6-10(9)23-7)16(25)8(2)27-18(26)15-12(19)14(22)13(20)17(21)24-15/h3-6,8,23H,1-2H3,(H2,22,24)
InChIKeyHJVKSHJYYKZTHY-UHFFFAOYSA-N
XLogP4.84
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.69
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372650
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477053
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] furan-2-carboxylate
CID 16540533
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080330
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7210590
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7517605
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889689
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42983756
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-oxo-2H-isoquinoline-3-carboxylate
CID 41012874
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821861
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxylate
CID 94838240
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 51483799

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 47006547) is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl.
What is the InChIKey of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is HJVKSHJYYKZTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3N3O3/c1-7-11(9-5-3-4-6-10(9)23-7)16(25)8(2)27-18(26)15-12(19)14(22)13(20)17(21)24-15/h3-6,8,23H,1-2H3,(H2,22,24).
What are the key properties of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 426.69 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 47006547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).