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

C24H20N4O4 — CID 177057688

IUPAC4-[2-[5-[2-(cyanoamino)ethoxy]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid
SMILESCOc1ccc(OCCNC#N)cc1-c1cc2c(-c3ccc(C(=O)O)cc3)ccnc2[nH]1
InChIInChI=1S/C24H20N4O4/c1-31-22-7-6-17(32-11-10-26-14-25)12-20(22)21-13-19-18(8-9-27-23(19)28-21)15-2-4-16(5-3-15)24(29)30/h2-9,12-13,26H,10-11H2,1H3,(H,27,28)(H,29,30)
InChIKeyIJVKUZCOCGJMPK-UHFFFAOYSA-N
MW428.45 g/mol
LogP4.05
Rot. Bonds8

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

4-[2-[5-[2-(cyanoamino)ethoxy]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid (PubChem CID 177057688) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 4-[2-[5-[2-(cyanoamino)ethoxy]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[5-[2-(cyanoamino)ethoxy]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid
PubChem CID177057688
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name4-[2-[5-[2-(cyanoamino)ethoxy]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid
SMILESCOc1ccc(OCCNC#N)cc1-c1cc2c(-c3ccc(C(=O)O)cc3)ccnc2[nH]1
InChIInChI=1S/C24H20N4O4/c1-31-22-7-6-17(32-11-10-26-14-25)12-20(22)21-13-19-18(8-9-27-23(19)28-21)15-2-4-16(5-3-15)24(29)30/h2-9,12-13,26H,10-11H2,1H3,(H,27,28)(H,29,30)
InChIKeyIJVKUZCOCGJMPK-UHFFFAOYSA-N
XLogP4.05
TPSA120.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[2-(cyanoamino)ethoxy]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid?
The IUPAC name of 4-[2-[5-[2-(cyanoamino)ethoxy]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid (CID 177057688) is 4-[2-[5-[2-(cyanoamino)ethoxy]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[5-[2-(cyanoamino)ethoxy]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[5-[2-(cyanoamino)ethoxy]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid is COc1ccc(OCCNC#N)cc1-c1cc2c(-c3ccc(C(=O)O)cc3)ccnc2[nH]1.
What is the InChIKey of 4-[2-[5-[2-(cyanoamino)ethoxy]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid?
The InChIKey is IJVKUZCOCGJMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4/c1-31-22-7-6-17(32-11-10-26-14-25)12-20(22)21-13-19-18(8-9-27-23(19)28-21)15-2-4-16(5-3-15)24(29)30/h2-9,12-13,26H,10-11H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 4-[2-[5-[2-(cyanoamino)ethoxy]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid?
4-[2-[5-[2-(cyanoamino)ethoxy]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid has a molecular weight of 428.45 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[2-(cyanoamino)ethoxy]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 177057688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).