5-bromo-1-iodo-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;trimethyl-[2-(pyrrolo[2,3-b]pyridin-1-ylmethoxy)ethyl]silane

C22H28BrIN2O5Si — CID 174612369

IUPAC5-bromo-1-iodo-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;trimethyl-[2-(pyrrolo[2,3-b]pyridin-1-ylmethoxy)ethyl]silane
SMILESCC1=C(Br)C=C(C(=O)O)CC1(I)C(=O)O.C[Si](C)(C)CCOCn1ccc2cccnc21
InChIInChI=1S/C13H20N2OSi.C9H8BrIO4/c1-17(2,3)10-9-16-11-15-8-6-12-5-4-7-14-13(12)15;1-4-6(10)2-5(7(12)13)3-9(4,11)8(14)15/h4-8H,9-11H2,1-3H3;2H,3H2,1H3,(H,12,13)(H,14,15)
InChIKeyUBUCBRZPUCEYBF-UHFFFAOYSA-N
MW635.37 g/mol
LogP5.68
Rot. Bonds7

About 5-bromo-1-iodo-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;trimethyl-[2-(pyrrolo[2,3-b]pyridin-1-ylmethoxy)ethyl]silane

5-bromo-1-iodo-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;trimethyl-[2-(pyrrolo[2,3-b]pyridin-1-ylmethoxy)ethyl]silane (PubChem CID 174612369) has the molecular formula C22H28BrIN2O5Si and a molecular weight of 635.37 g/mol. Its IUPAC name is 5-bromo-1-iodo-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;trimethyl-[2-(pyrrolo[2,3-b]pyridin-1-ylmethoxy)ethyl]silane.

Molecular Properties

Compound Name5-bromo-1-iodo-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;trimethyl-[2-(pyrrolo[2,3-b]pyridin-1-ylmethoxy)ethyl]silane
PubChem CID174612369
Molecular FormulaC22H28BrIN2O5Si
Molecular Weight635.37 g/mol
Exact Mass634.00
IUPAC Name5-bromo-1-iodo-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;trimethyl-[2-(pyrrolo[2,3-b]pyridin-1-ylmethoxy)ethyl]silane
SMILESCC1=C(Br)C=C(C(=O)O)CC1(I)C(=O)O.C[Si](C)(C)CCOCn1ccc2cccnc21
InChIInChI=1S/C13H20N2OSi.C9H8BrIO4/c1-17(2,3)10-9-16-11-15-8-6-12-5-4-7-14-13(12)15;1-4-6(10)2-5(7(12)13)3-9(4,11)8(14)15/h4-8H,9-11H2,1-3H3;2H,3H2,1H3,(H,12,13)(H,14,15)
InChIKeyUBUCBRZPUCEYBF-UHFFFAOYSA-N
XLogP5.68
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.37
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-iodo-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;trimethyl-[2-(pyrrolo[2,3-b]pyridin-1-ylmethoxy)ethyl]silane?
The IUPAC name of 5-bromo-1-iodo-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;trimethyl-[2-(pyrrolo[2,3-b]pyridin-1-ylmethoxy)ethyl]silane (CID 174612369) is 5-bromo-1-iodo-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;trimethyl-[2-(pyrrolo[2,3-b]pyridin-1-ylmethoxy)ethyl]silane.
What is the SMILES notation for 5-bromo-1-iodo-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;trimethyl-[2-(pyrrolo[2,3-b]pyridin-1-ylmethoxy)ethyl]silane?
The canonical SMILES for 5-bromo-1-iodo-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;trimethyl-[2-(pyrrolo[2,3-b]pyridin-1-ylmethoxy)ethyl]silane is CC1=C(Br)C=C(C(=O)O)CC1(I)C(=O)O.C[Si](C)(C)CCOCn1ccc2cccnc21.
What is the InChIKey of 5-bromo-1-iodo-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;trimethyl-[2-(pyrrolo[2,3-b]pyridin-1-ylmethoxy)ethyl]silane?
The InChIKey is UBUCBRZPUCEYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OSi.C9H8BrIO4/c1-17(2,3)10-9-16-11-15-8-6-12-5-4-7-14-13(12)15;1-4-6(10)2-5(7(12)13)3-9(4,11)8(14)15/h4-8H,9-11H2,1-3H3;2H,3H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 5-bromo-1-iodo-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;trimethyl-[2-(pyrrolo[2,3-b]pyridin-1-ylmethoxy)ethyl]silane?
5-bromo-1-iodo-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;trimethyl-[2-(pyrrolo[2,3-b]pyridin-1-ylmethoxy)ethyl]silane has a molecular weight of 635.37 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-iodo-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;trimethyl-[2-(pyrrolo[2,3-b]pyridin-1-ylmethoxy)ethyl]silane is sourced from PubChem (CID 174612369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).