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

C28H19N3O3 — CID 162666439

IUPAC4-[3-(4-cyanophenyl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
SMILESCOc1ccc(-n2cc(-c3ccc(C#N)cc3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1
InChIInChI=1S/C28H19N3O3/c1-34-24-12-10-23(11-13-24)31-17-26(20-4-2-18(15-29)3-5-20)25-14-22(16-30-27(25)31)19-6-8-21(9-7-19)28(32)33/h2-14,16-17H,1H3,(H,32,33)
InChIKeyKSVLWOOPDFPHIV-UHFFFAOYSA-N
MW445.48 g/mol
LogP5.94
Rot. Bonds5

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

4-[3-(4-cyanophenyl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid (PubChem CID 162666439) has the molecular formula C28H19N3O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-cyanophenyl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
PubChem CID162666439
Molecular FormulaC28H19N3O3
Molecular Weight445.48 g/mol
Exact Mass445.14
IUPAC Name4-[3-(4-cyanophenyl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
SMILESCOc1ccc(-n2cc(-c3ccc(C#N)cc3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1
InChIInChI=1S/C28H19N3O3/c1-34-24-12-10-23(11-13-24)31-17-26(20-4-2-18(15-29)3-5-20)25-14-22(16-30-27(25)31)19-6-8-21(9-7-19)28(32)33/h2-14,16-17H,1H3,(H,32,33)
InChIKeyKSVLWOOPDFPHIV-UHFFFAOYSA-N
XLogP5.94
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenyl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The IUPAC name of 4-[3-(4-cyanophenyl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid (CID 162666439) is 4-[3-(4-cyanophenyl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-cyanophenyl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-cyanophenyl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid is COc1ccc(-n2cc(-c3ccc(C#N)cc3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1.
What is the InChIKey of 4-[3-(4-cyanophenyl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The InChIKey is KSVLWOOPDFPHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O3/c1-34-24-12-10-23(11-13-24)31-17-26(20-4-2-18(15-29)3-5-20)25-14-22(16-30-27(25)31)19-6-8-21(9-7-19)28(32)33/h2-14,16-17H,1H3,(H,32,33).
What are the key properties of 4-[3-(4-cyanophenyl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
4-[3-(4-cyanophenyl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid has a molecular weight of 445.48 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyanophenyl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 162666439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).