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

C25H22N4O3 — CID 12005140

IUPACN-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide
SMILESCOCCN1Cc2cccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)c2C1=O
InChIInChI=1S/C25H22N4O3/c1-32-14-13-29-15-17-5-4-6-19(22(17)25(29)31)24(30)26-18-11-9-16(10-12-18)23-27-20-7-2-3-8-21(20)28-23/h2-12H,13-15H2,1H3,(H,26,30)(H,27,28)
InChIKeyFEZIJCLVTGLTAT-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.08
Rot. Bonds6

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

N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 12005140) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide
PubChem CID12005140
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC NameN-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide
SMILESCOCCN1Cc2cccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)c2C1=O
InChIInChI=1S/C25H22N4O3/c1-32-14-13-29-15-17-5-4-6-19(22(17)25(29)31)24(30)26-18-11-9-16(10-12-18)23-27-20-7-2-3-8-21(20)28-23/h2-12H,13-15H2,1H3,(H,26,30)(H,27,28)
InChIKeyFEZIJCLVTGLTAT-UHFFFAOYSA-N
XLogP4.08
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide (CID 12005140) is N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide is COCCN1Cc2cccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)c2C1=O.
What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is FEZIJCLVTGLTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-32-14-13-29-15-17-5-4-6-19(22(17)25(29)31)24(30)26-18-11-9-16(10-12-18)23-27-20-7-2-3-8-21(20)28-23/h2-12H,13-15H2,1H3,(H,26,30)(H,27,28).
What are the key properties of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide?
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 12005140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).