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

C21H16N2O2 — CID 68778433

IUPAC2-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
SMILESCc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O
InChIInChI=1S/C21H16N2O2/c1-13-9-15(7-8-17(13)21(24)25)19-12-23-20-18(19)10-16(11-22-20)14-5-3-2-4-6-14/h2-12H,1H3,(H,22,23)(H,24,25)
InChIKeyHYJDKBZVTDLBMB-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.90
Rot. Bonds3

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

2-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid (PubChem CID 68778433) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
PubChem CID68778433
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name2-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
SMILESCc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O
InChIInChI=1S/C21H16N2O2/c1-13-9-15(7-8-17(13)21(24)25)19-12-23-20-18(19)10-16(11-22-20)14-5-3-2-4-6-14/h2-12H,1H3,(H,22,23)(H,24,25)
InChIKeyHYJDKBZVTDLBMB-UHFFFAOYSA-N
XLogP4.90
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid?
The IUPAC name of 2-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid (CID 68778433) is 2-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid.
What is the SMILES notation for 2-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid?
The canonical SMILES for 2-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid is Cc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid?
The InChIKey is HYJDKBZVTDLBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c1-13-9-15(7-8-17(13)21(24)25)19-12-23-20-18(19)10-16(11-22-20)14-5-3-2-4-6-14/h2-12H,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid?
2-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid has a molecular weight of 328.37 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid is sourced from PubChem (CID 68778433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).