(5R)-2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-1-benzofuran-5,3'-pyrrolo[2,3-b]pyridine]-2-carboxylic acid

C21H26N2O5Si — CID 175519777

IUPAC(5R)-2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-1-benzofuran-5,3'-pyrrolo[2,3-b]pyridine]-2-carboxylic acid
SMILESC[Si](C)(C)CCOCN1C(=O)[C@@]2(CCc3oc(C(=O)O)cc3C2)c2cccnc21
InChIInChI=1S/C21H26N2O5Si/c1-29(2,3)10-9-27-13-23-18-15(5-4-8-22-18)21(20(23)26)7-6-16-14(12-21)11-17(28-16)19(24)25/h4-5,8,11H,6-7,9-10,12-13H2,1-3H3,(H,24,25)/t21-/m1/s1
InChIKeyBWUIZWXXYFMRPJ-OAQYLSRUSA-N
MW414.53 g/mol
LogP3.46
Rot. Bonds6

About (5R)-2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-1-benzofuran-5,3'-pyrrolo[2,3-b]pyridine]-2-carboxylic acid

(5R)-2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-1-benzofuran-5,3'-pyrrolo[2,3-b]pyridine]-2-carboxylic acid (PubChem CID 175519777) has the molecular formula C21H26N2O5Si and a molecular weight of 414.53 g/mol. Its IUPAC name is (5R)-2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-1-benzofuran-5,3'-pyrrolo[2,3-b]pyridine]-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-1-benzofuran-5,3'-pyrrolo[2,3-b]pyridine]-2-carboxylic acid
PubChem CID175519777
Molecular FormulaC21H26N2O5Si
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(5R)-2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-1-benzofuran-5,3'-pyrrolo[2,3-b]pyridine]-2-carboxylic acid
SMILESC[Si](C)(C)CCOCN1C(=O)[C@@]2(CCc3oc(C(=O)O)cc3C2)c2cccnc21
InChIInChI=1S/C21H26N2O5Si/c1-29(2,3)10-9-27-13-23-18-15(5-4-8-22-18)21(20(23)26)7-6-16-14(12-21)11-17(28-16)19(24)25/h4-5,8,11H,6-7,9-10,12-13H2,1-3H3,(H,24,25)/t21-/m1/s1
InChIKeyBWUIZWXXYFMRPJ-OAQYLSRUSA-N
XLogP3.46
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R)-2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-1-benzofuran-5,3'-pyrrolo[2,3-b]pyridine]-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-1-benzofuran-5,3'-pyrrolo[2,3-b]pyridine]-2-carboxylic acid?
The IUPAC name of (5R)-2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-1-benzofuran-5,3'-pyrrolo[2,3-b]pyridine]-2-carboxylic acid (CID 175519777) is (5R)-2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-1-benzofuran-5,3'-pyrrolo[2,3-b]pyridine]-2-carboxylic acid.
What is the SMILES notation for (5R)-2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-1-benzofuran-5,3'-pyrrolo[2,3-b]pyridine]-2-carboxylic acid?
The canonical SMILES for (5R)-2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-1-benzofuran-5,3'-pyrrolo[2,3-b]pyridine]-2-carboxylic acid is C[Si](C)(C)CCOCN1C(=O)[C@@]2(CCc3oc(C(=O)O)cc3C2)c2cccnc21.
What is the InChIKey of (5R)-2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-1-benzofuran-5,3'-pyrrolo[2,3-b]pyridine]-2-carboxylic acid?
The InChIKey is BWUIZWXXYFMRPJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26N2O5Si/c1-29(2,3)10-9-27-13-23-18-15(5-4-8-22-18)21(20(23)26)7-6-16-14(12-21)11-17(28-16)19(24)25/h4-5,8,11H,6-7,9-10,12-13H2,1-3H3,(H,24,25)/t21-/m1/s1.
What are the key properties of (5R)-2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-1-benzofuran-5,3'-pyrrolo[2,3-b]pyridine]-2-carboxylic acid?
(5R)-2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-1-benzofuran-5,3'-pyrrolo[2,3-b]pyridine]-2-carboxylic acid has a molecular weight of 414.53 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-1-benzofuran-5,3'-pyrrolo[2,3-b]pyridine]-2-carboxylic acid is sourced from PubChem (CID 175519777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).