3-[(4-chloro-3-fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)-2H-pyrrolo[2,3-b]pyridine-6-carboxylic acid

C20H22ClFN2O2 — CID 170606566

IUPAC3-[(4-chloro-3-fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)-2H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCC(C)CN1CC(C)(Cc2ccc(Cl)c(F)c2)c2ccc(C(=O)O)nc21
InChIInChI=1S/C20H22ClFN2O2/c1-12(2)10-24-11-20(3,9-13-4-6-15(21)16(22)8-13)14-5-7-17(19(25)26)23-18(14)24/h4-8,12H,9-11H2,1-3H3,(H,25,26)
InChIKeyACXMWAYMFCRCAM-UHFFFAOYSA-N
MW376.86 g/mol
LogP4.55
Rot. Bonds5

About 3-[(4-chloro-3-fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)-2H-pyrrolo[2,3-b]pyridine-6-carboxylic acid

3-[(4-chloro-3-fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)-2H-pyrrolo[2,3-b]pyridine-6-carboxylic acid (PubChem CID 170606566) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is 3-[(4-chloro-3-fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)-2H-pyrrolo[2,3-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-3-fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)-2H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
PubChem CID170606566
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name3-[(4-chloro-3-fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)-2H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCC(C)CN1CC(C)(Cc2ccc(Cl)c(F)c2)c2ccc(C(=O)O)nc21
InChIInChI=1S/C20H22ClFN2O2/c1-12(2)10-24-11-20(3,9-13-4-6-15(21)16(22)8-13)14-5-7-17(19(25)26)23-18(14)24/h4-8,12H,9-11H2,1-3H3,(H,25,26)
InChIKeyACXMWAYMFCRCAM-UHFFFAOYSA-N
XLogP4.55
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)-2H-pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-[(4-chloro-3-fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)-2H-pyrrolo[2,3-b]pyridine-6-carboxylic acid (CID 170606566) is 3-[(4-chloro-3-fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)-2H-pyrrolo[2,3-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-3-fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)-2H-pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-3-fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)-2H-pyrrolo[2,3-b]pyridine-6-carboxylic acid is CC(C)CN1CC(C)(Cc2ccc(Cl)c(F)c2)c2ccc(C(=O)O)nc21.
What is the InChIKey of 3-[(4-chloro-3-fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)-2H-pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The InChIKey is ACXMWAYMFCRCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c1-12(2)10-24-11-20(3,9-13-4-6-15(21)16(22)8-13)14-5-7-17(19(25)26)23-18(14)24/h4-8,12H,9-11H2,1-3H3,(H,25,26).
What are the key properties of 3-[(4-chloro-3-fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)-2H-pyrrolo[2,3-b]pyridine-6-carboxylic acid?
3-[(4-chloro-3-fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)-2H-pyrrolo[2,3-b]pyridine-6-carboxylic acid has a molecular weight of 376.86 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)-2H-pyrrolo[2,3-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 170606566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).