4-[1-(4-methoxyphenyl)-3-(1-oxo-3H-2-benzofuran-5-yl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid

C29H20N2O5 — CID 162643969

IUPAC4-[1-(4-methoxyphenyl)-3-(1-oxo-3H-2-benzofuran-5-yl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
SMILESCOc1ccc(-n2cc(-c3ccc4c(c3)COC4=O)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1
InChIInChI=1S/C29H20N2O5/c1-35-23-9-7-22(8-10-23)31-15-26(19-6-11-24-21(12-19)16-36-29(24)34)25-13-20(14-30-27(25)31)17-2-4-18(5-3-17)28(32)33/h2-15H,16H2,1H3,(H,32,33)
InChIKeyZRTJHHOGSUOHHD-UHFFFAOYSA-N
MW476.49 g/mol
LogP5.74
Rot. Bonds5

About 4-[1-(4-methoxyphenyl)-3-(1-oxo-3H-2-benzofuran-5-yl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid

4-[1-(4-methoxyphenyl)-3-(1-oxo-3H-2-benzofuran-5-yl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid (PubChem CID 162643969) has the molecular formula C29H20N2O5 and a molecular weight of 476.49 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)-3-(1-oxo-3H-2-benzofuran-5-yl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-methoxyphenyl)-3-(1-oxo-3H-2-benzofuran-5-yl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
PubChem CID162643969
Molecular FormulaC29H20N2O5
Molecular Weight476.49 g/mol
Exact Mass476.14
IUPAC Name4-[1-(4-methoxyphenyl)-3-(1-oxo-3H-2-benzofuran-5-yl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
SMILESCOc1ccc(-n2cc(-c3ccc4c(c3)COC4=O)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1
InChIInChI=1S/C29H20N2O5/c1-35-23-9-7-22(8-10-23)31-15-26(19-6-11-24-21(12-19)16-36-29(24)34)25-13-20(14-30-27(25)31)17-2-4-18(5-3-17)28(32)33/h2-15H,16H2,1H3,(H,32,33)
InChIKeyZRTJHHOGSUOHHD-UHFFFAOYSA-N
XLogP5.74
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxyphenyl)-3-(1-oxo-3H-2-benzofuran-5-yl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The IUPAC name of 4-[1-(4-methoxyphenyl)-3-(1-oxo-3H-2-benzofuran-5-yl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid (CID 162643969) is 4-[1-(4-methoxyphenyl)-3-(1-oxo-3H-2-benzofuran-5-yl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-methoxyphenyl)-3-(1-oxo-3H-2-benzofuran-5-yl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-methoxyphenyl)-3-(1-oxo-3H-2-benzofuran-5-yl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid is COc1ccc(-n2cc(-c3ccc4c(c3)COC4=O)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1.
What is the InChIKey of 4-[1-(4-methoxyphenyl)-3-(1-oxo-3H-2-benzofuran-5-yl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The InChIKey is ZRTJHHOGSUOHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O5/c1-35-23-9-7-22(8-10-23)31-15-26(19-6-11-24-21(12-19)16-36-29(24)34)25-13-20(14-30-27(25)31)17-2-4-18(5-3-17)28(32)33/h2-15H,16H2,1H3,(H,32,33).
What are the key properties of 4-[1-(4-methoxyphenyl)-3-(1-oxo-3H-2-benzofuran-5-yl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
4-[1-(4-methoxyphenyl)-3-(1-oxo-3H-2-benzofuran-5-yl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid has a molecular weight of 476.49 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxyphenyl)-3-(1-oxo-3H-2-benzofuran-5-yl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 162643969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).