2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole;hydrochloride

C28H33Cl2N3O2 — CID 44530677

IUPAC2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole;hydrochloride
SMILESCC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(CCN4CCCC4)cc3[nH]2)o1.Cl
InChIInChI=1S/C28H32ClN3O2.ClH/c1-19(2)18-33-26-9-6-22(29)16-21(26)17-23-7-10-27(34-23)28-30-24-8-5-20(15-25(24)31-28)11-14-32-12-3-4-13-32;/h5-10,15-16,19H,3-4,11-14,17-18H2,1-2H3,(H,30,31);1H
InChIKeyQUEVFHJZVCZTRH-UHFFFAOYSA-N
MW514.50 g/mol
LogP7.16
Rot. Bonds9

About 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole;hydrochloride

2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole;hydrochloride (PubChem CID 44530677) has the molecular formula C28H33Cl2N3O2 and a molecular weight of 514.50 g/mol. Its IUPAC name is 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole;hydrochloride.

Molecular Properties

Compound Name2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole;hydrochloride
PubChem CID44530677
Molecular FormulaC28H33Cl2N3O2
Molecular Weight514.50 g/mol
Exact Mass513.19
IUPAC Name2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole;hydrochloride
SMILESCC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(CCN4CCCC4)cc3[nH]2)o1.Cl
InChIInChI=1S/C28H32ClN3O2.ClH/c1-19(2)18-33-26-9-6-22(29)16-21(26)17-23-7-10-27(34-23)28-30-24-8-5-20(15-25(24)31-28)11-14-32-12-3-4-13-32;/h5-10,15-16,19H,3-4,11-14,17-18H2,1-2H3,(H,30,31);1H
InChIKeyQUEVFHJZVCZTRH-UHFFFAOYSA-N
XLogP7.16
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole;hydrochloride?
The IUPAC name of 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole;hydrochloride (CID 44530677) is 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole;hydrochloride.
What is the SMILES notation for 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole;hydrochloride?
The canonical SMILES for 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole;hydrochloride is CC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(CCN4CCCC4)cc3[nH]2)o1.Cl.
What is the InChIKey of 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole;hydrochloride?
The InChIKey is QUEVFHJZVCZTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O2.ClH/c1-19(2)18-33-26-9-6-22(29)16-21(26)17-23-7-10-27(34-23)28-30-24-8-5-20(15-25(24)31-28)11-14-32-12-3-4-13-32;/h5-10,15-16,19H,3-4,11-14,17-18H2,1-2H3,(H,30,31);1H.
What are the key properties of 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole;hydrochloride?
2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole;hydrochloride has a molecular weight of 514.50 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole;hydrochloride is sourced from PubChem (CID 44530677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).