2-[[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;hydrochloride

C22H29ClN4O3Si — CID 86659458

IUPAC2-[[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;hydrochloride
SMILESC[Si](C)(C)CCOCn1cc(C=O)c2nc(Oc3ccc4c(c3)[C@H](N)CC4)cnc21.Cl
InChIInChI=1S/C22H28N4O3Si.ClH/c1-30(2,3)9-8-28-14-26-12-16(13-27)21-22(26)24-11-20(25-21)29-17-6-4-15-5-7-19(23)18(15)10-17;/h4,6,10-13,19H,5,7-9,14,23H2,1-3H3;1H/t19-;/m1./s1
InChIKeySOJSKNVBMGKKPY-FSRHSHDFSA-N
MW461.04 g/mol
LogP4.72
Rot. Bonds8

About 2-[[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;hydrochloride

2-[[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;hydrochloride (PubChem CID 86659458) has the molecular formula C22H29ClN4O3Si and a molecular weight of 461.04 g/mol. Its IUPAC name is 2-[[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name2-[[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;hydrochloride
PubChem CID86659458
Molecular FormulaC22H29ClN4O3Si
Molecular Weight461.04 g/mol
Exact Mass460.17
IUPAC Name2-[[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;hydrochloride
SMILESC[Si](C)(C)CCOCn1cc(C=O)c2nc(Oc3ccc4c(c3)[C@H](N)CC4)cnc21.Cl
InChIInChI=1S/C22H28N4O3Si.ClH/c1-30(2,3)9-8-28-14-26-12-16(13-27)21-22(26)24-11-20(25-21)29-17-6-4-15-5-7-19(23)18(15)10-17;/h4,6,10-13,19H,5,7-9,14,23H2,1-3H3;1H/t19-;/m1./s1
InChIKeySOJSKNVBMGKKPY-FSRHSHDFSA-N
XLogP4.72
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.04
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;hydrochloride?
The IUPAC name of 2-[[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;hydrochloride (CID 86659458) is 2-[[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;hydrochloride.
What is the SMILES notation for 2-[[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;hydrochloride?
The canonical SMILES for 2-[[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;hydrochloride is C[Si](C)(C)CCOCn1cc(C=O)c2nc(Oc3ccc4c(c3)[C@H](N)CC4)cnc21.Cl.
What is the InChIKey of 2-[[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;hydrochloride?
The InChIKey is SOJSKNVBMGKKPY-FSRHSHDFSA-N. The full InChI is InChI=1S/C22H28N4O3Si.ClH/c1-30(2,3)9-8-28-14-26-12-16(13-27)21-22(26)24-11-20(25-21)29-17-6-4-15-5-7-19(23)18(15)10-17;/h4,6,10-13,19H,5,7-9,14,23H2,1-3H3;1H/t19-;/m1./s1.
What are the key properties of 2-[[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;hydrochloride?
2-[[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;hydrochloride has a molecular weight of 461.04 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;hydrochloride is sourced from PubChem (CID 86659458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).