2-(4-methylnaphthalen-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid

C29H31N3O3Si — CID 165391823

IUPAC2-(4-methylnaphthalen-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c2ccccc12
InChIInChI=1S/C29H31N3O3Si/c1-19-9-10-23(21-8-6-5-7-20(19)21)27-25(29(33)34)17-26(32(27)18-35-15-16-36(2,3)4)22-11-13-30-28-24(22)12-14-31-28/h5-14,17H,15-16,18H2,1-4H3,(H,30,31)(H,33,34)
InChIKeyXVVVHBVVAWPNJK-UHFFFAOYSA-N
MW497.67 g/mol
LogP7.17
Rot. Bonds8

About 2-(4-methylnaphthalen-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid

2-(4-methylnaphthalen-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (PubChem CID 165391823) has the molecular formula C29H31N3O3Si and a molecular weight of 497.67 g/mol. Its IUPAC name is 2-(4-methylnaphthalen-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylnaphthalen-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
PubChem CID165391823
Molecular FormulaC29H31N3O3Si
Molecular Weight497.67 g/mol
Exact Mass497.21
IUPAC Name2-(4-methylnaphthalen-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c2ccccc12
InChIInChI=1S/C29H31N3O3Si/c1-19-9-10-23(21-8-6-5-7-20(19)21)27-25(29(33)34)17-26(32(27)18-35-15-16-36(2,3)4)22-11-13-30-28-24(22)12-14-31-28/h5-14,17H,15-16,18H2,1-4H3,(H,30,31)(H,33,34)
InChIKeyXVVVHBVVAWPNJK-UHFFFAOYSA-N
XLogP7.17
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.67
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methylnaphthalen-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2-(4-methylnaphthalen-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (CID 165391823) is 2-(4-methylnaphthalen-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(4-methylnaphthalen-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(4-methylnaphthalen-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is Cc1ccc(-c2c(C(=O)O)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c2ccccc12.
What is the InChIKey of 2-(4-methylnaphthalen-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The InChIKey is XVVVHBVVAWPNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3Si/c1-19-9-10-23(21-8-6-5-7-20(19)21)27-25(29(33)34)17-26(32(27)18-35-15-16-36(2,3)4)22-11-13-30-28-24(22)12-14-31-28/h5-14,17H,15-16,18H2,1-4H3,(H,30,31)(H,33,34).
What are the key properties of 2-(4-methylnaphthalen-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
2-(4-methylnaphthalen-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid has a molecular weight of 497.67 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylnaphthalen-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 165391823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).