4-(2-ethylanilino)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C22H18FN3O2 — CID 154243856

IUPAC4-(2-ethylanilino)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCCc1ccccc1Nc1c(C(=O)O)cnc2[nH]c(-c3ccc(F)cc3)cc12
InChIInChI=1S/C22H18FN3O2/c1-2-13-5-3-4-6-18(13)25-20-16-11-19(14-7-9-15(23)10-8-14)26-21(16)24-12-17(20)22(27)28/h3-12H,2H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyWPKUBFRLIALKSJ-UHFFFAOYSA-N
MW375.40 g/mol
LogP5.37
Rot. Bonds5

About 4-(2-ethylanilino)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

4-(2-ethylanilino)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 154243856) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 4-(2-ethylanilino)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-ethylanilino)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID154243856
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name4-(2-ethylanilino)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCCc1ccccc1Nc1c(C(=O)O)cnc2[nH]c(-c3ccc(F)cc3)cc12
InChIInChI=1S/C22H18FN3O2/c1-2-13-5-3-4-6-18(13)25-20-16-11-19(14-7-9-15(23)10-8-14)26-21(16)24-12-17(20)22(27)28/h3-12H,2H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyWPKUBFRLIALKSJ-UHFFFAOYSA-N
XLogP5.37
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.40
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylanilino)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-(2-ethylanilino)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 154243856) is 4-(2-ethylanilino)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-(2-ethylanilino)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-(2-ethylanilino)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is CCc1ccccc1Nc1c(C(=O)O)cnc2[nH]c(-c3ccc(F)cc3)cc12.
What is the InChIKey of 4-(2-ethylanilino)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is WPKUBFRLIALKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-2-13-5-3-4-6-18(13)25-20-16-11-19(14-7-9-15(23)10-8-14)26-21(16)24-12-17(20)22(27)28/h3-12H,2H2,1H3,(H,27,28)(H2,24,25,26).
What are the key properties of 4-(2-ethylanilino)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
4-(2-ethylanilino)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 375.40 g/mol, XLogP of 5.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylanilino)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 154243856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).