2,2-dimethyl-1-[2-[1-(pyridin-2-ylmethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

C31H37N5O2Si — CID 67102291

IUPAC2,2-dimethyl-1-[2-[1-(pyridin-2-ylmethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3ccc4c(ccn4Cc4ccccn4)c3)nc12
InChIInChI=1S/C31H37N5O2Si/c1-31(2,3)29(37)25-20-36(21-38-15-16-39(4,5)6)30-28(25)34-26(18-33-30)22-10-11-27-23(17-22)12-14-35(27)19-24-9-7-8-13-32-24/h7-14,17-18,20H,15-16,19,21H2,1-6H3
InChIKeyIHDNCKGEBXIZPF-UHFFFAOYSA-N
MW539.76 g/mol
LogP7.04
Rot. Bonds9

About 2,2-dimethyl-1-[2-[1-(pyridin-2-ylmethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

2,2-dimethyl-1-[2-[1-(pyridin-2-ylmethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (PubChem CID 67102291) has the molecular formula C31H37N5O2Si and a molecular weight of 539.76 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-[1-(pyridin-2-ylmethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-[1-(pyridin-2-ylmethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
PubChem CID67102291
Molecular FormulaC31H37N5O2Si
Molecular Weight539.76 g/mol
Exact Mass539.27
IUPAC Name2,2-dimethyl-1-[2-[1-(pyridin-2-ylmethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3ccc4c(ccn4Cc4ccccn4)c3)nc12
InChIInChI=1S/C31H37N5O2Si/c1-31(2,3)29(37)25-20-36(21-38-15-16-39(4,5)6)30-28(25)34-26(18-33-30)22-10-11-27-23(17-22)12-14-35(27)19-24-9-7-8-13-32-24/h7-14,17-18,20H,15-16,19,21H2,1-6H3
InChIKeyIHDNCKGEBXIZPF-UHFFFAOYSA-N
XLogP7.04
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 2,2-dimethyl-1-[2-[1-(pyridin-2-ylmethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-[1-(pyridin-2-ylmethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (CID 67102291) is 2,2-dimethyl-1-[2-[1-(pyridin-2-ylmethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-[1-(pyridin-2-ylmethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-[1-(pyridin-2-ylmethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is CC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3ccc4c(ccn4Cc4ccccn4)c3)nc12.
What is the InChIKey of 2,2-dimethyl-1-[2-[1-(pyridin-2-ylmethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The InChIKey is IHDNCKGEBXIZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2Si/c1-31(2,3)29(37)25-20-36(21-38-15-16-39(4,5)6)30-28(25)34-26(18-33-30)22-10-11-27-23(17-22)12-14-35(27)19-24-9-7-8-13-32-24/h7-14,17-18,20H,15-16,19,21H2,1-6H3.
What are the key properties of 2,2-dimethyl-1-[2-[1-(pyridin-2-ylmethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
2,2-dimethyl-1-[2-[1-(pyridin-2-ylmethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one has a molecular weight of 539.76 g/mol, XLogP of 7.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-[1-(pyridin-2-ylmethyl)indol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 67102291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).