3-[2-oxo-3-[(2-oxo-1,3-dihydroindol-4-yl)methyl]benzimidazol-1-yl]hexanoic acid

C22H23N3O4 — CID 71682307

IUPAC3-[2-oxo-3-[(2-oxo-1,3-dihydroindol-4-yl)methyl]benzimidazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2cccc3c2CC(=O)N3)c2ccccc21
InChIInChI=1S/C22H23N3O4/c1-2-6-15(11-21(27)28)25-19-10-4-3-9-18(19)24(22(25)29)13-14-7-5-8-17-16(14)12-20(26)23-17/h3-5,7-10,15H,2,6,11-13H2,1H3,(H,23,26)(H,27,28)
InChIKeyIISHZWLYDWPZIZ-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.16
Rot. Bonds7

About 3-[2-oxo-3-[(2-oxo-1,3-dihydroindol-4-yl)methyl]benzimidazol-1-yl]hexanoic acid

3-[2-oxo-3-[(2-oxo-1,3-dihydroindol-4-yl)methyl]benzimidazol-1-yl]hexanoic acid (PubChem CID 71682307) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[2-oxo-3-[(2-oxo-1,3-dihydroindol-4-yl)methyl]benzimidazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name3-[2-oxo-3-[(2-oxo-1,3-dihydroindol-4-yl)methyl]benzimidazol-1-yl]hexanoic acid
PubChem CID71682307
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-[2-oxo-3-[(2-oxo-1,3-dihydroindol-4-yl)methyl]benzimidazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2cccc3c2CC(=O)N3)c2ccccc21
InChIInChI=1S/C22H23N3O4/c1-2-6-15(11-21(27)28)25-19-10-4-3-9-18(19)24(22(25)29)13-14-7-5-8-17-16(14)12-20(26)23-17/h3-5,7-10,15H,2,6,11-13H2,1H3,(H,23,26)(H,27,28)
InChIKeyIISHZWLYDWPZIZ-UHFFFAOYSA-N
XLogP3.16
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-3-[(2-oxo-1,3-dihydroindol-4-yl)methyl]benzimidazol-1-yl]hexanoic acid?
The IUPAC name of 3-[2-oxo-3-[(2-oxo-1,3-dihydroindol-4-yl)methyl]benzimidazol-1-yl]hexanoic acid (CID 71682307) is 3-[2-oxo-3-[(2-oxo-1,3-dihydroindol-4-yl)methyl]benzimidazol-1-yl]hexanoic acid.
What is the SMILES notation for 3-[2-oxo-3-[(2-oxo-1,3-dihydroindol-4-yl)methyl]benzimidazol-1-yl]hexanoic acid?
The canonical SMILES for 3-[2-oxo-3-[(2-oxo-1,3-dihydroindol-4-yl)methyl]benzimidazol-1-yl]hexanoic acid is CCCC(CC(=O)O)n1c(=O)n(Cc2cccc3c2CC(=O)N3)c2ccccc21.
What is the InChIKey of 3-[2-oxo-3-[(2-oxo-1,3-dihydroindol-4-yl)methyl]benzimidazol-1-yl]hexanoic acid?
The InChIKey is IISHZWLYDWPZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-2-6-15(11-21(27)28)25-19-10-4-3-9-18(19)24(22(25)29)13-14-7-5-8-17-16(14)12-20(26)23-17/h3-5,7-10,15H,2,6,11-13H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 3-[2-oxo-3-[(2-oxo-1,3-dihydroindol-4-yl)methyl]benzimidazol-1-yl]hexanoic acid?
3-[2-oxo-3-[(2-oxo-1,3-dihydroindol-4-yl)methyl]benzimidazol-1-yl]hexanoic acid has a molecular weight of 393.44 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-3-[(2-oxo-1,3-dihydroindol-4-yl)methyl]benzimidazol-1-yl]hexanoic acid is sourced from PubChem (CID 71682307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).