4-(2,6-dimethylphenoxy)-3-[2-(ethylcarbamoyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid

C26H25N3O5 — CID 155565684

IUPAC4-(2,6-dimethylphenoxy)-3-[2-(ethylcarbamoyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid
SMILESCCNC(=O)c1cc2c(-c3cc(C(=O)O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C26H25N3O5/c1-5-27-24(30)20-12-18-19(13-29(4)25(31)22(18)28-20)17-11-16(26(32)33)9-10-21(17)34-23-14(2)7-6-8-15(23)3/h6-13,28H,5H2,1-4H3,(H,27,30)(H,32,33)
InChIKeyNLQFFNIJGLFTLA-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.39
Rot. Bonds6

About 4-(2,6-dimethylphenoxy)-3-[2-(ethylcarbamoyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid

4-(2,6-dimethylphenoxy)-3-[2-(ethylcarbamoyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid (PubChem CID 155565684) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 4-(2,6-dimethylphenoxy)-3-[2-(ethylcarbamoyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-(2,6-dimethylphenoxy)-3-[2-(ethylcarbamoyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid
PubChem CID155565684
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name4-(2,6-dimethylphenoxy)-3-[2-(ethylcarbamoyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid
SMILESCCNC(=O)c1cc2c(-c3cc(C(=O)O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C26H25N3O5/c1-5-27-24(30)20-12-18-19(13-29(4)25(31)22(18)28-20)17-11-16(26(32)33)9-10-21(17)34-23-14(2)7-6-8-15(23)3/h6-13,28H,5H2,1-4H3,(H,27,30)(H,32,33)
InChIKeyNLQFFNIJGLFTLA-UHFFFAOYSA-N
XLogP4.39
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenoxy)-3-[2-(ethylcarbamoyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid?
The IUPAC name of 4-(2,6-dimethylphenoxy)-3-[2-(ethylcarbamoyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid (CID 155565684) is 4-(2,6-dimethylphenoxy)-3-[2-(ethylcarbamoyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid.
What is the SMILES notation for 4-(2,6-dimethylphenoxy)-3-[2-(ethylcarbamoyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid?
The canonical SMILES for 4-(2,6-dimethylphenoxy)-3-[2-(ethylcarbamoyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid is CCNC(=O)c1cc2c(-c3cc(C(=O)O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1.
What is the InChIKey of 4-(2,6-dimethylphenoxy)-3-[2-(ethylcarbamoyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid?
The InChIKey is NLQFFNIJGLFTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-5-27-24(30)20-12-18-19(13-29(4)25(31)22(18)28-20)17-11-16(26(32)33)9-10-21(17)34-23-14(2)7-6-8-15(23)3/h6-13,28H,5H2,1-4H3,(H,27,30)(H,32,33).
What are the key properties of 4-(2,6-dimethylphenoxy)-3-[2-(ethylcarbamoyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid?
4-(2,6-dimethylphenoxy)-3-[2-(ethylcarbamoyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid has a molecular weight of 459.50 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenoxy)-3-[2-(ethylcarbamoyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 155565684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).