3-(4-methyl-3-nitrophenyl)-2-trimethylsilyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C18H19N3O4Si — CID 172709352

IUPAC3-(4-methyl-3-nitrophenyl)-2-trimethylsilyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCc1ccc(-c2c([Si](C)(C)C)[nH]c3ncc(C(=O)O)cc23)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O4Si/c1-10-5-6-11(8-14(10)21(24)25)15-13-7-12(18(22)23)9-19-16(13)20-17(15)26(2,3)4/h5-9H,1-4H3,(H,19,20)(H,22,23)
InChIKeyFANSDPQSJZBFLN-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.69
Rot. Bonds4

About 3-(4-methyl-3-nitrophenyl)-2-trimethylsilyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

3-(4-methyl-3-nitrophenyl)-2-trimethylsilyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 172709352) has the molecular formula C18H19N3O4Si and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-(4-methyl-3-nitrophenyl)-2-trimethylsilyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-methyl-3-nitrophenyl)-2-trimethylsilyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID172709352
Molecular FormulaC18H19N3O4Si
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name3-(4-methyl-3-nitrophenyl)-2-trimethylsilyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCc1ccc(-c2c([Si](C)(C)C)[nH]c3ncc(C(=O)O)cc23)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O4Si/c1-10-5-6-11(8-14(10)21(24)25)15-13-7-12(18(22)23)9-19-16(13)20-17(15)26(2,3)4/h5-9H,1-4H3,(H,19,20)(H,22,23)
InChIKeyFANSDPQSJZBFLN-UHFFFAOYSA-N
XLogP3.69
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-nitrophenyl)-2-trimethylsilyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-(4-methyl-3-nitrophenyl)-2-trimethylsilyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 172709352) is 3-(4-methyl-3-nitrophenyl)-2-trimethylsilyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-(4-methyl-3-nitrophenyl)-2-trimethylsilyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-(4-methyl-3-nitrophenyl)-2-trimethylsilyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is Cc1ccc(-c2c([Si](C)(C)C)[nH]c3ncc(C(=O)O)cc23)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-methyl-3-nitrophenyl)-2-trimethylsilyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is FANSDPQSJZBFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4Si/c1-10-5-6-11(8-14(10)21(24)25)15-13-7-12(18(22)23)9-19-16(13)20-17(15)26(2,3)4/h5-9H,1-4H3,(H,19,20)(H,22,23).
What are the key properties of 3-(4-methyl-3-nitrophenyl)-2-trimethylsilyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
3-(4-methyl-3-nitrophenyl)-2-trimethylsilyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 369.45 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-nitrophenyl)-2-trimethylsilyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 172709352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).