1-benzyl-3-(2-fluorophenyl)-5-methylpyrrolo[3,2-b]pyridine-2-carboxylic acid

C22H17FN2O2 — CID 59490878

IUPAC1-benzyl-3-(2-fluorophenyl)-5-methylpyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESCc1ccc2c(n1)c(-c1ccccc1F)c(C(=O)O)n2Cc1ccccc1
InChIInChI=1S/C22H17FN2O2/c1-14-11-12-18-20(24-14)19(16-9-5-6-10-17(16)23)21(22(26)27)25(18)13-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,26,27)
InChIKeyKQBRDHIRVFNQBZ-UHFFFAOYSA-N
MW360.39 g/mol
LogP4.90
Rot. Bonds4

About 1-benzyl-3-(2-fluorophenyl)-5-methylpyrrolo[3,2-b]pyridine-2-carboxylic acid

1-benzyl-3-(2-fluorophenyl)-5-methylpyrrolo[3,2-b]pyridine-2-carboxylic acid (PubChem CID 59490878) has the molecular formula C22H17FN2O2 and a molecular weight of 360.39 g/mol. Its IUPAC name is 1-benzyl-3-(2-fluorophenyl)-5-methylpyrrolo[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(2-fluorophenyl)-5-methylpyrrolo[3,2-b]pyridine-2-carboxylic acid
PubChem CID59490878
Molecular FormulaC22H17FN2O2
Molecular Weight360.39 g/mol
Exact Mass360.13
IUPAC Name1-benzyl-3-(2-fluorophenyl)-5-methylpyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESCc1ccc2c(n1)c(-c1ccccc1F)c(C(=O)O)n2Cc1ccccc1
InChIInChI=1S/C22H17FN2O2/c1-14-11-12-18-20(24-14)19(16-9-5-6-10-17(16)23)21(22(26)27)25(18)13-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,26,27)
InChIKeyKQBRDHIRVFNQBZ-UHFFFAOYSA-N
XLogP4.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-fluorophenyl)-5-methylpyrrolo[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 1-benzyl-3-(2-fluorophenyl)-5-methylpyrrolo[3,2-b]pyridine-2-carboxylic acid (CID 59490878) is 1-benzyl-3-(2-fluorophenyl)-5-methylpyrrolo[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(2-fluorophenyl)-5-methylpyrrolo[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(2-fluorophenyl)-5-methylpyrrolo[3,2-b]pyridine-2-carboxylic acid is Cc1ccc2c(n1)c(-c1ccccc1F)c(C(=O)O)n2Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2-fluorophenyl)-5-methylpyrrolo[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is KQBRDHIRVFNQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O2/c1-14-11-12-18-20(24-14)19(16-9-5-6-10-17(16)23)21(22(26)27)25(18)13-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,26,27).
What are the key properties of 1-benzyl-3-(2-fluorophenyl)-5-methylpyrrolo[3,2-b]pyridine-2-carboxylic acid?
1-benzyl-3-(2-fluorophenyl)-5-methylpyrrolo[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 360.39 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-fluorophenyl)-5-methylpyrrolo[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 59490878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).