4-(2-chloro-5-methyl-3-pyrrolo[1,2-a]benzimidazol-4-ylphenyl)pyrrolo[1,2-a]benzimidazole

C27H19ClN4 — CID 156855266

IUPAC4-(2-chloro-5-methyl-3-pyrrolo[1,2-a]benzimidazol-4-ylphenyl)pyrrolo[1,2-a]benzimidazole
SMILESCc1cc(-n2c3ccccc3n3cccc23)c(Cl)c(-n2c3ccccc3n3cccc23)c1
InChIInChI=1S/C27H19ClN4/c1-18-16-23(31-21-10-4-2-8-19(21)29-14-6-12-25(29)31)27(28)24(17-18)32-22-11-5-3-9-20(22)30-15-7-13-26(30)32/h2-17H,1H3
InChIKeyHITSQSPVAFEZID-UHFFFAOYSA-N
MW434.93 g/mol
LogP7.04
Rot. Bonds2

About 4-(2-chloro-5-methyl-3-pyrrolo[1,2-a]benzimidazol-4-ylphenyl)pyrrolo[1,2-a]benzimidazole

4-(2-chloro-5-methyl-3-pyrrolo[1,2-a]benzimidazol-4-ylphenyl)pyrrolo[1,2-a]benzimidazole (PubChem CID 156855266) has the molecular formula C27H19ClN4 and a molecular weight of 434.93 g/mol. Its IUPAC name is 4-(2-chloro-5-methyl-3-pyrrolo[1,2-a]benzimidazol-4-ylphenyl)pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-(2-chloro-5-methyl-3-pyrrolo[1,2-a]benzimidazol-4-ylphenyl)pyrrolo[1,2-a]benzimidazole
PubChem CID156855266
Molecular FormulaC27H19ClN4
Molecular Weight434.93 g/mol
Exact Mass434.13
IUPAC Name4-(2-chloro-5-methyl-3-pyrrolo[1,2-a]benzimidazol-4-ylphenyl)pyrrolo[1,2-a]benzimidazole
SMILESCc1cc(-n2c3ccccc3n3cccc23)c(Cl)c(-n2c3ccccc3n3cccc23)c1
InChIInChI=1S/C27H19ClN4/c1-18-16-23(31-21-10-4-2-8-19(21)29-14-6-12-25(29)31)27(28)24(17-18)32-22-11-5-3-9-20(22)30-15-7-13-26(30)32/h2-17H,1H3
InChIKeyHITSQSPVAFEZID-UHFFFAOYSA-N
XLogP7.04
TPSA18.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.93
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methyl-3-pyrrolo[1,2-a]benzimidazol-4-ylphenyl)pyrrolo[1,2-a]benzimidazole?
The IUPAC name of 4-(2-chloro-5-methyl-3-pyrrolo[1,2-a]benzimidazol-4-ylphenyl)pyrrolo[1,2-a]benzimidazole (CID 156855266) is 4-(2-chloro-5-methyl-3-pyrrolo[1,2-a]benzimidazol-4-ylphenyl)pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for 4-(2-chloro-5-methyl-3-pyrrolo[1,2-a]benzimidazol-4-ylphenyl)pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for 4-(2-chloro-5-methyl-3-pyrrolo[1,2-a]benzimidazol-4-ylphenyl)pyrrolo[1,2-a]benzimidazole is Cc1cc(-n2c3ccccc3n3cccc23)c(Cl)c(-n2c3ccccc3n3cccc23)c1.
What is the InChIKey of 4-(2-chloro-5-methyl-3-pyrrolo[1,2-a]benzimidazol-4-ylphenyl)pyrrolo[1,2-a]benzimidazole?
The InChIKey is HITSQSPVAFEZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4/c1-18-16-23(31-21-10-4-2-8-19(21)29-14-6-12-25(29)31)27(28)24(17-18)32-22-11-5-3-9-20(22)30-15-7-13-26(30)32/h2-17H,1H3.
What are the key properties of 4-(2-chloro-5-methyl-3-pyrrolo[1,2-a]benzimidazol-4-ylphenyl)pyrrolo[1,2-a]benzimidazole?
4-(2-chloro-5-methyl-3-pyrrolo[1,2-a]benzimidazol-4-ylphenyl)pyrrolo[1,2-a]benzimidazole has a molecular weight of 434.93 g/mol, XLogP of 7.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methyl-3-pyrrolo[1,2-a]benzimidazol-4-ylphenyl)pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 156855266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).