ethyl (2S,4S)-4-[[5-chloro-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrrolidine-2-carboxylate

C21H21ClN6O2 — CID 162383265

IUPACethyl (2S,4S)-4-[[5-chloro-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](Nc2nc(-c3c[nH]c4ccccc34)c(Cl)n3ccnc23)CN1
InChIInChI=1S/C21H21ClN6O2/c1-2-30-21(29)16-9-12(10-24-16)26-19-20-23-7-8-28(20)18(22)17(27-19)14-11-25-15-6-4-3-5-13(14)15/h3-8,11-12,16,24-25H,2,9-10H2,1H3,(H,26,27)/t12-,16-/m0/s1
InChIKeyTVJHFJAXHHNKMQ-LRDDRELGSA-N
MW424.89 g/mol
LogP3.24
Rot. Bonds5

About ethyl (2S,4S)-4-[[5-chloro-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrrolidine-2-carboxylate

ethyl (2S,4S)-4-[[5-chloro-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrrolidine-2-carboxylate (PubChem CID 162383265) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is ethyl (2S,4S)-4-[[5-chloro-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S)-4-[[5-chloro-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrrolidine-2-carboxylate
PubChem CID162383265
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC Nameethyl (2S,4S)-4-[[5-chloro-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](Nc2nc(-c3c[nH]c4ccccc34)c(Cl)n3ccnc23)CN1
InChIInChI=1S/C21H21ClN6O2/c1-2-30-21(29)16-9-12(10-24-16)26-19-20-23-7-8-28(20)18(22)17(27-19)14-11-25-15-6-4-3-5-13(14)15/h3-8,11-12,16,24-25H,2,9-10H2,1H3,(H,26,27)/t12-,16-/m0/s1
InChIKeyTVJHFJAXHHNKMQ-LRDDRELGSA-N
XLogP3.24
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-[[5-chloro-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S)-4-[[5-chloro-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrrolidine-2-carboxylate (CID 162383265) is ethyl (2S,4S)-4-[[5-chloro-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S)-4-[[5-chloro-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S)-4-[[5-chloro-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@H](Nc2nc(-c3c[nH]c4ccccc34)c(Cl)n3ccnc23)CN1.
What is the InChIKey of ethyl (2S,4S)-4-[[5-chloro-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrrolidine-2-carboxylate?
The InChIKey is TVJHFJAXHHNKMQ-LRDDRELGSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c1-2-30-21(29)16-9-12(10-24-16)26-19-20-23-7-8-28(20)18(22)17(27-19)14-11-25-15-6-4-3-5-13(14)15/h3-8,11-12,16,24-25H,2,9-10H2,1H3,(H,26,27)/t12-,16-/m0/s1.
What are the key properties of ethyl (2S,4S)-4-[[5-chloro-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrrolidine-2-carboxylate?
ethyl (2S,4S)-4-[[5-chloro-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrrolidine-2-carboxylate has a molecular weight of 424.89 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-4-[[5-chloro-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 162383265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).