2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid

C21H17N3O3 — CID 56862389

IUPAC2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid
SMILESCCOc1ccc(-c2ccnc(-c3c[nH]c4ccccc34)n2)cc1C(=O)O
InChIInChI=1S/C21H17N3O3/c1-2-27-19-8-7-13(11-15(19)21(25)26)17-9-10-22-20(24-17)16-12-23-18-6-4-3-5-14(16)18/h3-12,23H,2H2,1H3,(H,25,26)
InChIKeyFLSURUVKIHHARC-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.39
Rot. Bonds5

About 2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid

2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid (PubChem CID 56862389) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid
PubChem CID56862389
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid
SMILESCCOc1ccc(-c2ccnc(-c3c[nH]c4ccccc34)n2)cc1C(=O)O
InChIInChI=1S/C21H17N3O3/c1-2-27-19-8-7-13(11-15(19)21(25)26)17-9-10-22-20(24-17)16-12-23-18-6-4-3-5-14(16)18/h3-12,23H,2H2,1H3,(H,25,26)
InChIKeyFLSURUVKIHHARC-UHFFFAOYSA-N
XLogP4.39
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid (CID 56862389) is 2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid is CCOc1ccc(-c2ccnc(-c3c[nH]c4ccccc34)n2)cc1C(=O)O.
What is the InChIKey of 2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid?
The InChIKey is FLSURUVKIHHARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-2-27-19-8-7-13(11-15(19)21(25)26)17-9-10-22-20(24-17)16-12-23-18-6-4-3-5-14(16)18/h3-12,23H,2H2,1H3,(H,25,26).
What are the key properties of 2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid?
2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid has a molecular weight of 359.39 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 56862389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).