3-[4-(1H-benzimidazol-2-yl)anilino]-2-(furan-2-ylmethyl)-3H-isoindol-1-one

C26H20N4O2 — CID 5307482

IUPAC3-[4-(1H-benzimidazol-2-yl)anilino]-2-(furan-2-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)N1Cc1ccco1
InChIInChI=1S/C26H20N4O2/c31-26-21-8-2-1-7-20(21)25(30(26)16-19-6-5-15-32-19)27-18-13-11-17(12-14-18)24-28-22-9-3-4-10-23(22)29-24/h1-15,25,27H,16H2,(H,28,29)
InChIKeyMPKZIIPROLVIOF-UHFFFAOYSA-N
MW420.47 g/mol
LogP5.59
Rot. Bonds5

About 3-[4-(1H-benzimidazol-2-yl)anilino]-2-(furan-2-ylmethyl)-3H-isoindol-1-one

3-[4-(1H-benzimidazol-2-yl)anilino]-2-(furan-2-ylmethyl)-3H-isoindol-1-one (PubChem CID 5307482) has the molecular formula C26H20N4O2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-[4-(1H-benzimidazol-2-yl)anilino]-2-(furan-2-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[4-(1H-benzimidazol-2-yl)anilino]-2-(furan-2-ylmethyl)-3H-isoindol-1-one
PubChem CID5307482
Molecular FormulaC26H20N4O2
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC Name3-[4-(1H-benzimidazol-2-yl)anilino]-2-(furan-2-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)N1Cc1ccco1
InChIInChI=1S/C26H20N4O2/c31-26-21-8-2-1-7-20(21)25(30(26)16-19-6-5-15-32-19)27-18-13-11-17(12-14-18)24-28-22-9-3-4-10-23(22)29-24/h1-15,25,27H,16H2,(H,28,29)
InChIKeyMPKZIIPROLVIOF-UHFFFAOYSA-N
XLogP5.59
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-benzimidazol-2-yl)anilino]-2-(furan-2-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of 3-[4-(1H-benzimidazol-2-yl)anilino]-2-(furan-2-ylmethyl)-3H-isoindol-1-one (CID 5307482) is 3-[4-(1H-benzimidazol-2-yl)anilino]-2-(furan-2-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-[4-(1H-benzimidazol-2-yl)anilino]-2-(furan-2-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 3-[4-(1H-benzimidazol-2-yl)anilino]-2-(furan-2-ylmethyl)-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)N1Cc1ccco1.
What is the InChIKey of 3-[4-(1H-benzimidazol-2-yl)anilino]-2-(furan-2-ylmethyl)-3H-isoindol-1-one?
The InChIKey is MPKZIIPROLVIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2/c31-26-21-8-2-1-7-20(21)25(30(26)16-19-6-5-15-32-19)27-18-13-11-17(12-14-18)24-28-22-9-3-4-10-23(22)29-24/h1-15,25,27H,16H2,(H,28,29).
What are the key properties of 3-[4-(1H-benzimidazol-2-yl)anilino]-2-(furan-2-ylmethyl)-3H-isoindol-1-one?
3-[4-(1H-benzimidazol-2-yl)anilino]-2-(furan-2-ylmethyl)-3H-isoindol-1-one has a molecular weight of 420.47 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-benzimidazol-2-yl)anilino]-2-(furan-2-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 5307482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).