2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methylbenzimidazol-1-yl]acetic acid;hydrobromide

C28H34BrFN4O5 — CID 67138557

About 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methylbenzimidazol-1-yl]acetic acid;hydrobromide

2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methylbenzimidazol-1-yl]acetic acid;hydrobromide (PubChem CID 67138557) has the molecular formula C28H34BrFN4O5 and a molecular weight of 605.51 g/mol. Its IUPAC name is 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methylbenzimidazol-1-yl]acetic acid;hydrobromide.

Molecular Properties

• Compound Name: 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methylbenzimidazol-1-yl]acetic acid;hydrobromide
• PubChem CID: 67138557
• Molecular Formula: C28H34BrFN4O5
• Molecular Weight: 605.51 g/mol
• Exact Mass: 604.17
• IUPAC Name: 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methylbenzimidazol-1-yl]acetic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(C(C)(C)C)c2nc(C)n(CC(=O)O)c2c1
• InChI: InChI=1S/C28H33FN4O5.BrH/c1-7-37-21-11-17-12-32(27(30)23(17)24(29)26(21)38-8-2)13-20(34)16-9-18(28(4,5)6)25-19(10-16)33(14-22(35)36)15(3)31-25;/h9-11,30H,7-8,12-14H2,1-6H3,(H,35,36);1H/b30-27-
• InChIKey: NGSUBLCSCJUJDE-NHUYCKTKSA-N
• XLogP: 5.27
• TPSA: 117.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.51
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methylbenzimidazol-1-yl]acetic acid;hydrobromide?

The IUPAC name of 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methylbenzimidazol-1-yl]acetic acid;hydrobromide (CID 67138557) is 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methylbenzimidazol-1-yl]acetic acid;hydrobromide.

What is the SMILES notation for 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methylbenzimidazol-1-yl]acetic acid;hydrobromide?

The canonical SMILES for 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methylbenzimidazol-1-yl]acetic acid;hydrobromide is Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(C(C)(C)C)c2nc(C)n(CC(=O)O)c2c1.

What is the InChIKey of 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methylbenzimidazol-1-yl]acetic acid;hydrobromide?

The InChIKey is NGSUBLCSCJUJDE-NHUYCKTKSA-N. The full InChI is InChI=1S/C28H33FN4O5.BrH/c1-7-37-21-11-17-12-32(27(30)23(17)24(29)26(21)38-8-2)13-20(34)16-9-18(28(4,5)6)25-19(10-16)33(14-22(35)36)15(3)31-25;/h9-11,30H,7-8,12-14H2,1-6H3,(H,35,36);1H/b30-27-;.

What are the key properties of 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methylbenzimidazol-1-yl]acetic acid;hydrobromide?

2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methylbenzimidazol-1-yl]acetic acid;hydrobromide has a molecular weight of 605.51 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methylbenzimidazol-1-yl]acetic acid;hydrobromide is sourced from PubChem (CID 67138557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).