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

C23H27N3O3 — CID 70278791

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

3-[3-[(4-methyl-2,3-dihydro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (PubChem CID 70278791) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[3-[(4-methyl-2,3-dihydro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-methyl-2,3-dihydro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
• PubChem CID: 70278791
• Molecular Formula: C23H27N3O3
• Molecular Weight: 393.49 g/mol
• Exact Mass: 393.21
• IUPAC Name: 3-[3-[(4-methyl-2,3-dihydro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
• SMILES: CCCC(CC(=O)O)n1c(=O)n(CC2CNc3cccc(C)c32)c2ccccc21
• InChI: InChI=1S/C23H27N3O3/c1-3-7-17(12-21(27)28)26-20-11-5-4-10-19(20)25(23(26)29)14-16-13-24-18-9-6-8-15(2)22(16)18/h4-6,8-11,16-17,24H,3,7,12-14H2,1-2H3,(H,27,28)
• InChIKey: HCQSUBAAZKBIMP-UHFFFAOYSA-N
• XLogP: 4.14
• 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	393.49
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3-[(4-methyl-2,3-dihydro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (CID 70278791) is 3-[3-[(4-methyl-2,3-dihydro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.

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

The canonical SMILES for 3-[3-[(4-methyl-2,3-dihydro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is CCCC(CC(=O)O)n1c(=O)n(CC2CNc3cccc(C)c32)c2ccccc21.

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

The InChIKey is HCQSUBAAZKBIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-3-7-17(12-21(27)28)26-20-11-5-4-10-19(20)25(23(26)29)14-16-13-24-18-9-6-8-15(2)22(16)18/h4-6,8-11,16-17,24H,3,7,12-14H2,1-2H3,(H,27,28).

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

3-[3-[(4-methyl-2,3-dihydro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid has a molecular weight of 393.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-methyl-2,3-dihydro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is sourced from PubChem (CID 70278791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).