[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate

C20H18Cl2N2O3 — CID 8850400

IUPAC[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(Cl)cc3Cl)cc2c1C
InChIInChI=1S/C20H18Cl2N2O3/c1-10-11(2)23-17-6-4-13(8-15(10)17)20(26)27-12(3)19(25)24-18-7-5-14(21)9-16(18)22/h4-9,12,23H,1-3H3,(H,24,25)/t12-/m1/s1
InChIKeyXFNCATKSIORVRT-GFCCVEGCSA-N
MW405.28 g/mol
LogP5.28
Rot. Bonds4

About [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate (PubChem CID 8850400) has the molecular formula C20H18Cl2N2O3 and a molecular weight of 405.28 g/mol. Its IUPAC name is [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
PubChem CID8850400
Molecular FormulaC20H18Cl2N2O3
Molecular Weight405.28 g/mol
Exact Mass404.07
IUPAC Name[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(Cl)cc3Cl)cc2c1C
InChIInChI=1S/C20H18Cl2N2O3/c1-10-11(2)23-17-6-4-13(8-15(10)17)20(26)27-12(3)19(25)24-18-7-5-14(21)9-16(18)22/h4-9,12,23H,1-3H3,(H,24,25)/t12-/m1/s1
InChIKeyXFNCATKSIORVRT-GFCCVEGCSA-N
XLogP5.28
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.28
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate with MolForge

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Related Compounds

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 8850405
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017356
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391508
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2437550
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 2527012
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7835026
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 4266823
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 51468533
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768392
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605664

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate (CID 8850400) is [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate is Cc1[nH]c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(Cl)cc3Cl)cc2c1C.
What is the InChIKey of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
The InChIKey is XFNCATKSIORVRT-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3/c1-10-11(2)23-17-6-4-13(8-15(10)17)20(26)27-12(3)19(25)24-18-7-5-14(21)9-16(18)22/h4-9,12,23H,1-3H3,(H,24,25)/t12-/m1/s1.
What are the key properties of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate has a molecular weight of 405.28 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 8850400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).