5-ethyl-4-[(2,4,6-trimethylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

C20H22N2O2 — CID 121273307

IUPAC5-ethyl-4-[(2,4,6-trimethylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCCc1cnc2[nH]c(C(=O)O)cc2c1Cc1c(C)cc(C)cc1C
InChIInChI=1S/C20H22N2O2/c1-5-14-10-21-19-17(9-18(22-19)20(23)24)16(14)8-15-12(3)6-11(2)7-13(15)4/h6-7,9-10H,5,8H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyNWQBWUBTJXAWGT-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.34
Rot. Bonds4

About 5-ethyl-4-[(2,4,6-trimethylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

5-ethyl-4-[(2,4,6-trimethylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 121273307) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 5-ethyl-4-[(2,4,6-trimethylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-4-[(2,4,6-trimethylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID121273307
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name5-ethyl-4-[(2,4,6-trimethylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCCc1cnc2[nH]c(C(=O)O)cc2c1Cc1c(C)cc(C)cc1C
InChIInChI=1S/C20H22N2O2/c1-5-14-10-21-19-17(9-18(22-19)20(23)24)16(14)8-15-12(3)6-11(2)7-13(15)4/h6-7,9-10H,5,8H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyNWQBWUBTJXAWGT-UHFFFAOYSA-N
XLogP4.34
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[(2,4,6-trimethylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 5-ethyl-4-[(2,4,6-trimethylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 121273307) is 5-ethyl-4-[(2,4,6-trimethylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-ethyl-4-[(2,4,6-trimethylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 5-ethyl-4-[(2,4,6-trimethylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is CCc1cnc2[nH]c(C(=O)O)cc2c1Cc1c(C)cc(C)cc1C.
What is the InChIKey of 5-ethyl-4-[(2,4,6-trimethylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is NWQBWUBTJXAWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-5-14-10-21-19-17(9-18(22-19)20(23)24)16(14)8-15-12(3)6-11(2)7-13(15)4/h6-7,9-10H,5,8H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 5-ethyl-4-[(2,4,6-trimethylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
5-ethyl-4-[(2,4,6-trimethylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-[(2,4,6-trimethylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 121273307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).