2-tert-butyl-3-phenyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole;dihydrobromide

C27H35Br2N3 — CID 3075301

IUPAC2-tert-butyl-3-phenyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole;dihydrobromide
SMILESBr.Br.CC(C)(C)c1cn2c3ccccc3n(CCN3CCCCC3)c2c1-c1ccccc1
InChIInChI=1S/C27H33N3.2BrH/c1-27(2,3)22-20-30-24-15-9-8-14-23(24)29(19-18-28-16-10-5-11-17-28)26(30)25(22)21-12-6-4-7-13-21;;/h4,6-9,12-15,20H,5,10-11,16-19H2,1-3H3;2*1H
InChIKeyHHIOIZKFEAHPEM-UHFFFAOYSA-N
MW561.41 g/mol
LogP7.50
Rot. Bonds4

About 2-tert-butyl-3-phenyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole;dihydrobromide

2-tert-butyl-3-phenyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole;dihydrobromide (PubChem CID 3075301) has the molecular formula C27H35Br2N3 and a molecular weight of 561.41 g/mol. Its IUPAC name is 2-tert-butyl-3-phenyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole;dihydrobromide.

Molecular Properties

Compound Name2-tert-butyl-3-phenyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole;dihydrobromide
PubChem CID3075301
Molecular FormulaC27H35Br2N3
Molecular Weight561.41 g/mol
Exact Mass559.12
IUPAC Name2-tert-butyl-3-phenyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole;dihydrobromide
SMILESBr.Br.CC(C)(C)c1cn2c3ccccc3n(CCN3CCCCC3)c2c1-c1ccccc1
InChIInChI=1S/C27H33N3.2BrH/c1-27(2,3)22-20-30-24-15-9-8-14-23(24)29(19-18-28-16-10-5-11-17-28)26(30)25(22)21-12-6-4-7-13-21;;/h4,6-9,12-15,20H,5,10-11,16-19H2,1-3H3;2*1H
InChIKeyHHIOIZKFEAHPEM-UHFFFAOYSA-N
XLogP7.50
TPSA12.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.41
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-phenyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole;dihydrobromide?
The IUPAC name of 2-tert-butyl-3-phenyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole;dihydrobromide (CID 3075301) is 2-tert-butyl-3-phenyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole;dihydrobromide.
What is the SMILES notation for 2-tert-butyl-3-phenyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole;dihydrobromide?
The canonical SMILES for 2-tert-butyl-3-phenyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole;dihydrobromide is Br.Br.CC(C)(C)c1cn2c3ccccc3n(CCN3CCCCC3)c2c1-c1ccccc1.
What is the InChIKey of 2-tert-butyl-3-phenyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole;dihydrobromide?
The InChIKey is HHIOIZKFEAHPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3.2BrH/c1-27(2,3)22-20-30-24-15-9-8-14-23(24)29(19-18-28-16-10-5-11-17-28)26(30)25(22)21-12-6-4-7-13-21;;/h4,6-9,12-15,20H,5,10-11,16-19H2,1-3H3;2*1H.
What are the key properties of 2-tert-butyl-3-phenyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole;dihydrobromide?
2-tert-butyl-3-phenyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole;dihydrobromide has a molecular weight of 561.41 g/mol, XLogP of 7.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-phenyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole;dihydrobromide is sourced from PubChem (CID 3075301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).