5-chloro-3-[[2-fluoro-5-methoxy-4-[(1-methyl-4,5-dihydrobenzimidazol-2-yl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;ethane

C28H34ClFN4O2 — CID 143713075

About 5-chloro-3-[[2-fluoro-5-methoxy-4-[(1-methyl-4,5-dihydrobenzimidazol-2-yl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;ethane

5-chloro-3-[[2-fluoro-5-methoxy-4-[(1-methyl-4,5-dihydrobenzimidazol-2-yl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;ethane (PubChem CID 143713075) has the molecular formula C28H34ClFN4O2 and a molecular weight of 513.06 g/mol. Its IUPAC name is 5-chloro-3-[[2-fluoro-5-methoxy-4-[(1-methyl-4,5-dihydrobenzimidazol-2-yl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;ethane.

Molecular Properties

• Compound Name: 5-chloro-3-[[2-fluoro-5-methoxy-4-[(1-methyl-4,5-dihydrobenzimidazol-2-yl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;ethane
• PubChem CID: 143713075
• Molecular Formula: C28H34ClFN4O2
• Molecular Weight: 513.06 g/mol
• Exact Mass: 512.24
• IUPAC Name: 5-chloro-3-[[2-fluoro-5-methoxy-4-[(1-methyl-4,5-dihydrobenzimidazol-2-yl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;ethane
• SMILES: CC.CC.COc1cc(Cc2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2c(n1C)C=CCC2
• InChI: InChI=1S/C24H22ClFN4O2.2C2H6/c1-30-20-6-4-3-5-19(20)29-23(30)13-32-22-10-18(26)14(8-21(22)31-2)7-15-11-27-24-17(15)9-16(25)12-28-24;2*1-2/h4,6,8-12H,3,5,7,13H2,1-2H3,(H,27,28);2*1-2H3
• InChIKey: VVXOXUSHHAIXGI-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 64.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.06
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[2-fluoro-5-methoxy-4-[(1-methyl-4,5-dihydrobenzimidazol-2-yl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;ethane?

The IUPAC name of 5-chloro-3-[[2-fluoro-5-methoxy-4-[(1-methyl-4,5-dihydrobenzimidazol-2-yl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;ethane (CID 143713075) is 5-chloro-3-[[2-fluoro-5-methoxy-4-[(1-methyl-4,5-dihydrobenzimidazol-2-yl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;ethane.

What is the SMILES notation for 5-chloro-3-[[2-fluoro-5-methoxy-4-[(1-methyl-4,5-dihydrobenzimidazol-2-yl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;ethane?

The canonical SMILES for 5-chloro-3-[[2-fluoro-5-methoxy-4-[(1-methyl-4,5-dihydrobenzimidazol-2-yl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;ethane is CC.CC.COc1cc(Cc2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2c(n1C)C=CCC2.

What is the InChIKey of 5-chloro-3-[[2-fluoro-5-methoxy-4-[(1-methyl-4,5-dihydrobenzimidazol-2-yl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;ethane?

The InChIKey is VVXOXUSHHAIXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O2.2C2H6/c1-30-20-6-4-3-5-19(20)29-23(30)13-32-22-10-18(26)14(8-21(22)31-2)7-15-11-27-24-17(15)9-16(25)12-28-24;2*1-2/h4,6,8-12H,3,5,7,13H2,1-2H3,(H,27,28);2*1-2H3.

What are the key properties of 5-chloro-3-[[2-fluoro-5-methoxy-4-[(1-methyl-4,5-dihydrobenzimidazol-2-yl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;ethane?

5-chloro-3-[[2-fluoro-5-methoxy-4-[(1-methyl-4,5-dihydrobenzimidazol-2-yl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;ethane has a molecular weight of 513.06 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[[2-fluoro-5-methoxy-4-[(1-methyl-4,5-dihydrobenzimidazol-2-yl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;ethane is sourced from PubChem (CID 143713075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).