2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-5-pyrrol-1-yl-3H-isoindol-1-one

C27H22N4O2 — CID 155773001

IUPAC2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-5-pyrrol-1-yl-3H-isoindol-1-one
SMILESCCOc1ccc(-c2nc3ccc(N4Cc5cc(-n6cccc6)ccc5C4=O)cc3[nH]2)cc1
InChIInChI=1S/C27H22N4O2/c1-2-33-22-9-5-18(6-10-22)26-28-24-12-8-21(16-25(24)29-26)31-17-19-15-20(30-13-3-4-14-30)7-11-23(19)27(31)32/h3-16H,2,17H2,1H3,(H,28,29)
InChIKeyREELZQJRWBEBOB-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.58
Rot. Bonds5

About 2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-5-pyrrol-1-yl-3H-isoindol-1-one

2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-5-pyrrol-1-yl-3H-isoindol-1-one (PubChem CID 155773001) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-5-pyrrol-1-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-5-pyrrol-1-yl-3H-isoindol-1-one
PubChem CID155773001
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Name2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-5-pyrrol-1-yl-3H-isoindol-1-one
SMILESCCOc1ccc(-c2nc3ccc(N4Cc5cc(-n6cccc6)ccc5C4=O)cc3[nH]2)cc1
InChIInChI=1S/C27H22N4O2/c1-2-33-22-9-5-18(6-10-22)26-28-24-12-8-21(16-25(24)29-26)31-17-19-15-20(30-13-3-4-14-30)7-11-23(19)27(31)32/h3-16H,2,17H2,1H3,(H,28,29)
InChIKeyREELZQJRWBEBOB-UHFFFAOYSA-N
XLogP5.58
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-5-pyrrol-1-yl-3H-isoindol-1-one?
The IUPAC name of 2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-5-pyrrol-1-yl-3H-isoindol-1-one (CID 155773001) is 2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-5-pyrrol-1-yl-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-5-pyrrol-1-yl-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-5-pyrrol-1-yl-3H-isoindol-1-one is CCOc1ccc(-c2nc3ccc(N4Cc5cc(-n6cccc6)ccc5C4=O)cc3[nH]2)cc1.
What is the InChIKey of 2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-5-pyrrol-1-yl-3H-isoindol-1-one?
The InChIKey is REELZQJRWBEBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2/c1-2-33-22-9-5-18(6-10-22)26-28-24-12-8-21(16-25(24)29-26)31-17-19-15-20(30-13-3-4-14-30)7-11-23(19)27(31)32/h3-16H,2,17H2,1H3,(H,28,29).
What are the key properties of 2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-5-pyrrol-1-yl-3H-isoindol-1-one?
2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-5-pyrrol-1-yl-3H-isoindol-1-one has a molecular weight of 434.50 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-5-pyrrol-1-yl-3H-isoindol-1-one is sourced from PubChem (CID 155773001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).