5-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid

C27H19FN2O3 — CID 90435049

IUPAC5-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2cc3nc(-c4ccc(-c5ccccc5)cc4)c(F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C27H19FN2O3/c1-16-7-12-20(13-21(16)27(31)32)33-25-15-24-23(29-25)14-22(28)26(30-24)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-15,29H,1H3,(H,31,32)
InChIKeyDFIHXWRFHKSREJ-UHFFFAOYSA-N
MW438.46 g/mol
LogP6.83
Rot. Bonds5

About 5-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid

5-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 90435049) has the molecular formula C27H19FN2O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is 5-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid
PubChem CID90435049
Molecular FormulaC27H19FN2O3
Molecular Weight438.46 g/mol
Exact Mass438.14
IUPAC Name5-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2cc3nc(-c4ccc(-c5ccccc5)cc4)c(F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C27H19FN2O3/c1-16-7-12-20(13-21(16)27(31)32)33-25-15-24-23(29-25)14-22(28)26(30-24)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-15,29H,1H3,(H,31,32)
InChIKeyDFIHXWRFHKSREJ-UHFFFAOYSA-N
XLogP6.83
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.46
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid (CID 90435049) is 5-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2cc3nc(-c4ccc(-c5ccccc5)cc4)c(F)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is DFIHXWRFHKSREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN2O3/c1-16-7-12-20(13-21(16)27(31)32)33-25-15-24-23(29-25)14-22(28)26(30-24)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-15,29H,1H3,(H,31,32).
What are the key properties of 5-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 438.46 g/mol, XLogP of 6.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 90435049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).