3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide

About 3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide

3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide (PubChem CID 67137168) has the molecular formula C24H30BrN3O4 and a molecular weight of 504.43 g/mol. Its IUPAC name is 3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide.

Molecular Properties

Compound Name	3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide
PubChem CID	67137168
Molecular Formula	C24H30BrN3O4
Molecular Weight	504.43 g/mol
Exact Mass	503.14
IUPAC Name	3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide
SMILES	Br.[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1ccc(OCCC(=O)O)c(C(C)(C)C)c1
InChI	InChI=1S/C24H29N3O4.BrH/c1-5-17-8-6-16-13-27(23(25)22(16)26-17)14-19(28)15-7-9-20(31-11-10-21(29)30)18(12-15)24(2,3)4;/h6-9,12,25H,5,10-11,13-14H2,1-4H3,(H,29,30);1H/b25-23-;
InChIKey	ZNLACIUXJOMCJV-ADYMNVQMSA-N
XLogP	4.40
TPSA	103.58 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.43
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide?

The IUPAC name of 3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide (CID 67137168) is 3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide.

What is the SMILES notation for 3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide?

The canonical SMILES for 3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide is Br.[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1ccc(OCCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide?

The InChIKey is ZNLACIUXJOMCJV-ADYMNVQMSA-N. The full InChI is InChI=1S/C24H29N3O4.BrH/c1-5-17-8-6-16-13-27(23(25)22(16)26-17)14-19(28)15-7-9-20(31-11-10-21(29)30)18(12-15)24(2,3)4;/h6-9,12,25H,5,10-11,13-14H2,1-4H3,(H,29,30);1H/b25-23-;.

What are the key properties of 3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide?

3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide has a molecular weight of 504.43 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide is sourced from PubChem (CID 67137168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).