2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid

C22H18N2O2 — CID 45271705

IUPAC2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
SMILESCCc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O
InChIInChI=1S/C22H18N2O2/c1-2-14-10-16(8-9-18(14)22(25)26)20-13-24-21-19(20)11-17(12-23-21)15-6-4-3-5-7-15/h3-13H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyFXLKAGSPCQYANT-UHFFFAOYSA-N
MW342.40 g/mol
LogP5.16
Rot. Bonds4

About 2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid

2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid (PubChem CID 45271705) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid.

Molecular Properties

Compound Name2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
PubChem CID45271705
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
SMILESCCc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O
InChIInChI=1S/C22H18N2O2/c1-2-14-10-16(8-9-18(14)22(25)26)20-13-24-21-19(20)11-17(12-23-21)15-6-4-3-5-7-15/h3-13H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyFXLKAGSPCQYANT-UHFFFAOYSA-N
XLogP5.16
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine
CID 131857
Gsk-650394
CID 25022668
4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid
CID 11544170
(4-(5-naphthalen-2-yl-1H-pyrrolo(2,3-b)pyridin-3-yl)phenyl)acetic acid
CID 11952989
1H-Pyrrolo(2,3-b)pyridine-3-carboxylic acid
CID 10154191
2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45270042
4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzoic acid
CID 11057468
3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 11953130
4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 11953233
4-((((1H-benzo[d]imidazole-2-yl)methyl)(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)-3-(aminomethyl)benzoic acid
CID 21984997
4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529741
2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529748

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid?
The IUPAC name of 2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid (CID 45271705) is 2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid.
What is the SMILES notation for 2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid?
The canonical SMILES for 2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid is CCc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O.
What is the InChIKey of 2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid?
The InChIKey is FXLKAGSPCQYANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-2-14-10-16(8-9-18(14)22(25)26)20-13-24-21-19(20)11-17(12-23-21)15-6-4-3-5-7-15/h3-13H,2H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid?
2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid has a molecular weight of 342.40 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid is sourced from PubChem (CID 45271705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).