3-[3-[(6-chloro-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid

C22H24ClN3O3 — CID 70275395

About 3-[3-[(6-chloro-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid

3-[3-[(6-chloro-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (PubChem CID 70275395) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 3-[3-[(6-chloro-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(6-chloro-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
• PubChem CID: 70275395
• Molecular Formula: C22H24ClN3O3
• Molecular Weight: 413.91 g/mol
• Exact Mass: 413.15
• IUPAC Name: 3-[3-[(6-chloro-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
• SMILES: CCCC(CC(=O)O)n1c(=O)n(Cc2cc(Cl)cc3c2CCN3)c2ccccc21
• InChI: InChI=1S/C22H24ClN3O3/c1-2-5-16(12-21(27)28)26-20-7-4-3-6-19(20)25(22(26)29)13-14-10-15(23)11-18-17(14)8-9-24-18/h3-4,6-7,10-11,16,24H,2,5,8-9,12-13H2,1H3,(H,27,28)
• InChIKey: UJPZSKVXSPXXTG-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 76.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.91
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6-chloro-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?

The IUPAC name of 3-[3-[(6-chloro-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (CID 70275395) is 3-[3-[(6-chloro-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.

What is the SMILES notation for 3-[3-[(6-chloro-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?

The canonical SMILES for 3-[3-[(6-chloro-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is CCCC(CC(=O)O)n1c(=O)n(Cc2cc(Cl)cc3c2CCN3)c2ccccc21.

What is the InChIKey of 3-[3-[(6-chloro-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?

The InChIKey is UJPZSKVXSPXXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-2-5-16(12-21(27)28)26-20-7-4-3-6-19(20)25(22(26)29)13-14-10-15(23)11-18-17(14)8-9-24-18/h3-4,6-7,10-11,16,24H,2,5,8-9,12-13H2,1H3,(H,27,28).

What are the key properties of 3-[3-[(6-chloro-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?

3-[3-[(6-chloro-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid has a molecular weight of 413.91 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(6-chloro-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is sourced from PubChem (CID 70275395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).