2-[[(1S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde

C25H31N3O4Si — CID 58522285

IUPAC2-[[(1S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde
SMILESCC(=O)C[C@@H]1CCc2cc(Oc3cnc4c(n3)c(C=O)cn4COCC[Si](C)(C)C)ccc21
InChIInChI=1S/C25H31N3O4Si/c1-17(30)11-18-5-6-19-12-21(7-8-22(18)19)32-23-13-26-25-24(27-23)20(15-29)14-28(25)16-31-9-10-33(2,3)4/h7-8,12-15,18H,5-6,9-11,16H2,1-4H3/t18-/m0/s1
InChIKeyHRONXZUHFWTOOF-SFHVURJKSA-N
MW465.63 g/mol
LogP5.36
Rot. Bonds10

About 2-[[(1S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde

2-[[(1S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde (PubChem CID 58522285) has the molecular formula C25H31N3O4Si and a molecular weight of 465.63 g/mol. Its IUPAC name is 2-[[(1S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde.

Molecular Properties

Compound Name2-[[(1S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde
PubChem CID58522285
Molecular FormulaC25H31N3O4Si
Molecular Weight465.63 g/mol
Exact Mass465.21
IUPAC Name2-[[(1S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde
SMILESCC(=O)C[C@@H]1CCc2cc(Oc3cnc4c(n3)c(C=O)cn4COCC[Si](C)(C)C)ccc21
InChIInChI=1S/C25H31N3O4Si/c1-17(30)11-18-5-6-19-12-21(7-8-22(18)19)32-23-13-26-25-24(27-23)20(15-29)14-28(25)16-31-9-10-33(2,3)4/h7-8,12-15,18H,5-6,9-11,16H2,1-4H3/t18-/m0/s1
InChIKeyHRONXZUHFWTOOF-SFHVURJKSA-N
XLogP5.36
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 55.36
H-Bond Donors ≤ 50
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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Related Compounds

2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 54673763
2-[[(3S)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522124
2-(2,3-dihydro-1H-inden-5-yloxy)-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522237
3-[[6-(2,3-dihydro-1H-inden-5-yloxy)-1-methylimidazo[4,5-c]pyridin-2-yl]methoxy]benzoic acid
CID 145955210
Methyl 2-(furan-2-yl)-3-[(4-methoxy-2-methylphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 51360037
methyl (1S,2R)-1-[2-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]-6-fluoro-2,3-dihydro-1H-indene-2-carboxylate
CID 147382330
methyl (1R,2S)-1-[2-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]-7-fluoro-2,3-dihydro-1H-indene-2-carboxylate
CID 148812742
methyl (2R)-1-[2-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]-7-fluoro-2,3-dihydro-1H-indene-2-carboxylate
CID 148812743
methyl (1S,2R)-1-[2-[8-[(2-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate
CID 158351400
methyl (1S,2R)-1-[2-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]-7-fluoro-2,3-dihydro-1H-indene-2-carboxylate
CID 160067195
methyl (1S,2R)-1-[2-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]-5-fluoro-2,3-dihydro-1H-indene-2-carboxylate
CID 160766191
methyl (1S,2R)-1-[2-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]-4-fluoro-2,3-dihydro-1H-indene-2-carboxylate
CID 161019173

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde?
The IUPAC name of 2-[[(1S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde (CID 58522285) is 2-[[(1S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde.
What is the SMILES notation for 2-[[(1S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde?
The canonical SMILES for 2-[[(1S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde is CC(=O)C[C@@H]1CCc2cc(Oc3cnc4c(n3)c(C=O)cn4COCC[Si](C)(C)C)ccc21.
What is the InChIKey of 2-[[(1S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde?
The InChIKey is HRONXZUHFWTOOF-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31N3O4Si/c1-17(30)11-18-5-6-19-12-21(7-8-22(18)19)32-23-13-26-25-24(27-23)20(15-29)14-28(25)16-31-9-10-33(2,3)4/h7-8,12-15,18H,5-6,9-11,16H2,1-4H3/t18-/m0/s1.
What are the key properties of 2-[[(1S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde?
2-[[(1S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde has a molecular weight of 465.63 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]oxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde is sourced from PubChem (CID 58522285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).