[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate

C20H19ClN2O3 — CID 46459567

IUPAC[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2[nH]c3ccccc3c2Cl)c(C)c1
InChIInChI=1S/C20H19ClN2O3/c1-11-8-9-15(12(2)10-11)23-19(24)13(3)26-20(25)18-17(21)14-6-4-5-7-16(14)22-18/h4-10,13,22H,1-3H3,(H,23,24)
InChIKeyNLFLNNKADVVVIN-UHFFFAOYSA-N
MW370.84 g/mol
LogP4.62
Rot. Bonds4

About [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate (PubChem CID 46459567) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
PubChem CID46459567
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2[nH]c3ccccc3c2Cl)c(C)c1
InChIInChI=1S/C20H19ClN2O3/c1-11-8-9-15(12(2)10-11)23-19(24)13(3)26-20(25)18-17(21)14-6-4-5-7-16(14)22-18/h4-10,13,22H,1-3H3,(H,23,24)
InChIKeyNLFLNNKADVVVIN-UHFFFAOYSA-N
XLogP4.62
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
CID 51726699
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
CID 55703850
[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
CID 55704015
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 5163376
N-(2,4-dimethylphenyl)-3-methyl-1H-indole-2-carboxamide
CID 113204258
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 46619683
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664574
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549258
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976473
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11935992
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267874
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5101559

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate?
The IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate (CID 46459567) is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate.
What is the SMILES notation for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate?
The canonical SMILES for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate is Cc1ccc(NC(=O)C(C)OC(=O)c2[nH]c3ccccc3c2Cl)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate?
The InChIKey is NLFLNNKADVVVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-11-8-9-15(12(2)10-11)23-19(24)13(3)26-20(25)18-17(21)14-6-4-5-7-16(14)22-18/h4-10,13,22H,1-3H3,(H,23,24).
What are the key properties of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate?
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate has a molecular weight of 370.84 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate is sourced from PubChem (CID 46459567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).