[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate

C16H14N4O3 — CID 41379117

IUPAC[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
SMILESC[C@H](OC(=O)c1nccnc1N)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C16H14N4O3/c1-9(23-16(22)13-15(17)19-7-6-18-13)14(21)11-8-20-12-5-3-2-4-10(11)12/h2-9,20H,1H3,(H2,17,19)/t9-/m0/s1
InChIKeyCSEBPYSACRHABK-VIFPVBQESA-N
MW310.31 g/mol
LogP1.97
Rot. Bonds4

About [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate (PubChem CID 41379117) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
PubChem CID41379117
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
SMILESC[C@H](OC(=O)c1nccnc1N)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C16H14N4O3/c1-9(23-16(22)13-15(17)19-7-6-18-13)14(21)11-8-20-12-5-3-2-4-10(11)12/h2-9,20H,1H3,(H2,17,19)/t9-/m0/s1
InChIKeyCSEBPYSACRHABK-VIFPVBQESA-N
XLogP1.97
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765059
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765061
[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
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 42901001
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
CID 30060169
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 46790132
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797163
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42896727
N'-(3-aminopyrazine-2-carbonyl)-1H-indole-3-carbohydrazide
CID 29494435
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 40753077

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate?
The IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate (CID 41379117) is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate?
The canonical SMILES for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate is C[C@H](OC(=O)c1nccnc1N)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate?
The InChIKey is CSEBPYSACRHABK-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14N4O3/c1-9(23-16(22)13-15(17)19-7-6-18-13)14(21)11-8-20-12-5-3-2-4-10(11)12/h2-9,20H,1H3,(H2,17,19)/t9-/m0/s1.
What are the key properties of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate?
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 41379117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).