[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

C17H14ClN3O3S — CID 42896727

IUPAC[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)OC(C)C(=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C17H14ClN3O3S/c1-9(15(22)11-7-19-13-6-4-3-5-10(11)13)24-16(23)14-12(18)8-20-17(21-14)25-2/h3-9,19H,1-2H3
InChIKeyQKNDKTQWJAZKHT-UHFFFAOYSA-N
MW375.84 g/mol
LogP3.76
Rot. Bonds5

About [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 42896727) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID42896727
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)OC(C)C(=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C17H14ClN3O3S/c1-9(15(22)11-7-19-13-6-4-3-5-10(11)13)24-16(23)14-12(18)8-20-17(21-14)25-2/h3-9,19H,1-2H3
InChIKeyQKNDKTQWJAZKHT-UHFFFAOYSA-N
XLogP3.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate with MolForge

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Related Compounds

[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765061
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765059
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 41379117
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
CID 30060169
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797163
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 43001103
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013162
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 40753077
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 46790132
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11927398
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 7609192

Frequently Asked Questions

What is the IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (CID 42896727) is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is CSc1ncc(Cl)c(C(=O)OC(C)C(=O)c2c[nH]c3ccccc23)n1.
What is the InChIKey of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is QKNDKTQWJAZKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c1-9(15(22)11-7-19-13-6-4-3-5-10(11)13)24-16(23)14-12(18)8-20-17(21-14)25-2/h3-9,19H,1-2H3.
What are the key properties of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 375.84 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 42896727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).