N-[3-(1H-benzimidazol-2-yl)phenyl]-2-butyl-3-oxo-1H-isoindole-4-carboxamide

C26H24N4O2 — CID 71677752

IUPACN-[3-(1H-benzimidazol-2-yl)phenyl]-2-butyl-3-oxo-1H-isoindole-4-carboxamide
SMILESCCCCN1Cc2cccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)c2C1=O
InChIInChI=1S/C26H24N4O2/c1-2-3-14-30-16-18-9-7-11-20(23(18)26(30)32)25(31)27-19-10-6-8-17(15-19)24-28-21-12-4-5-13-22(21)29-24/h4-13,15H,2-3,14,16H2,1H3,(H,27,31)(H,28,29)
InChIKeyZASJPNQPCUAUTM-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.24
Rot. Bonds6

About N-[3-(1H-benzimidazol-2-yl)phenyl]-2-butyl-3-oxo-1H-isoindole-4-carboxamide

N-[3-(1H-benzimidazol-2-yl)phenyl]-2-butyl-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 71677752) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)phenyl]-2-butyl-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)phenyl]-2-butyl-3-oxo-1H-isoindole-4-carboxamide
PubChem CID71677752
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC NameN-[3-(1H-benzimidazol-2-yl)phenyl]-2-butyl-3-oxo-1H-isoindole-4-carboxamide
SMILESCCCCN1Cc2cccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)c2C1=O
InChIInChI=1S/C26H24N4O2/c1-2-3-14-30-16-18-9-7-11-20(23(18)26(30)32)25(31)27-19-10-6-8-17(15-19)24-28-21-12-4-5-13-22(21)29-24/h4-13,15H,2-3,14,16H2,1H3,(H,27,31)(H,28,29)
InChIKeyZASJPNQPCUAUTM-UHFFFAOYSA-N
XLogP5.24
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)phenyl]-2-butyl-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)phenyl]-2-butyl-3-oxo-1H-isoindole-4-carboxamide (CID 71677752) is N-[3-(1H-benzimidazol-2-yl)phenyl]-2-butyl-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)phenyl]-2-butyl-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)phenyl]-2-butyl-3-oxo-1H-isoindole-4-carboxamide is CCCCN1Cc2cccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)c2C1=O.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)phenyl]-2-butyl-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is ZASJPNQPCUAUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-2-3-14-30-16-18-9-7-11-20(23(18)26(30)32)25(31)27-19-10-6-8-17(15-19)24-28-21-12-4-5-13-22(21)29-24/h4-13,15H,2-3,14,16H2,1H3,(H,27,31)(H,28,29).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)phenyl]-2-butyl-3-oxo-1H-isoindole-4-carboxamide?
N-[3-(1H-benzimidazol-2-yl)phenyl]-2-butyl-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)phenyl]-2-butyl-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 71677752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).