4-[4-(1H-benzimidazol-2-ylamino)phenyl]-2,3-dihydroisoindol-1-one

C21H16N4O — CID 11221493

IUPAC4-[4-(1H-benzimidazol-2-ylamino)phenyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c1cccc2-c1ccc(Nc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H16N4O/c26-20-16-5-3-4-15(17(16)12-22-20)13-8-10-14(11-9-13)23-21-24-18-6-1-2-7-19(18)25-21/h1-11H,12H2,(H,22,26)(H2,23,24,25)
InChIKeyWKEYMNLZBZKLOG-UHFFFAOYSA-N
MW340.39 g/mol
LogP4.22
Rot. Bonds3

About 4-[4-(1H-benzimidazol-2-ylamino)phenyl]-2,3-dihydroisoindol-1-one

4-[4-(1H-benzimidazol-2-ylamino)phenyl]-2,3-dihydroisoindol-1-one (PubChem CID 11221493) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 4-[4-(1H-benzimidazol-2-ylamino)phenyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-[4-(1H-benzimidazol-2-ylamino)phenyl]-2,3-dihydroisoindol-1-one
PubChem CID11221493
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name4-[4-(1H-benzimidazol-2-ylamino)phenyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c1cccc2-c1ccc(Nc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H16N4O/c26-20-16-5-3-4-15(17(16)12-22-20)13-8-10-14(11-9-13)23-21-24-18-6-1-2-7-19(18)25-21/h1-11H,12H2,(H,22,26)(H2,23,24,25)
InChIKeyWKEYMNLZBZKLOG-UHFFFAOYSA-N
XLogP4.22
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-benzimidazol-2-ylamino)phenyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-[4-(1H-benzimidazol-2-ylamino)phenyl]-2,3-dihydroisoindol-1-one (CID 11221493) is 4-[4-(1H-benzimidazol-2-ylamino)phenyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-[4-(1H-benzimidazol-2-ylamino)phenyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-[4-(1H-benzimidazol-2-ylamino)phenyl]-2,3-dihydroisoindol-1-one is O=C1NCc2c1cccc2-c1ccc(Nc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-[4-(1H-benzimidazol-2-ylamino)phenyl]-2,3-dihydroisoindol-1-one?
The InChIKey is WKEYMNLZBZKLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c26-20-16-5-3-4-15(17(16)12-22-20)13-8-10-14(11-9-13)23-21-24-18-6-1-2-7-19(18)25-21/h1-11H,12H2,(H,22,26)(H2,23,24,25).
What are the key properties of 4-[4-(1H-benzimidazol-2-ylamino)phenyl]-2,3-dihydroisoindol-1-one?
4-[4-(1H-benzimidazol-2-ylamino)phenyl]-2,3-dihydroisoindol-1-one has a molecular weight of 340.39 g/mol, XLogP of 4.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-benzimidazol-2-ylamino)phenyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 11221493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).