2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-iodobenzimidazole

C15H17ClIN3 — CID 66082440

IUPAC2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-iodobenzimidazole
SMILESClCc1nc2cc(I)ccc2n1C1CCN(C2CC2)C1
InChIInChI=1S/C15H17ClIN3/c16-8-15-18-13-7-10(17)1-4-14(13)20(15)12-5-6-19(9-12)11-2-3-11/h1,4,7,11-12H,2-3,5-6,8-9H2
InChIKeyOYDLMFWDKXMZSB-UHFFFAOYSA-N
MW401.68 g/mol
LogP3.79
Rot. Bonds3

About 2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-iodobenzimidazole

2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-iodobenzimidazole (PubChem CID 66082440) has the molecular formula C15H17ClIN3 and a molecular weight of 401.68 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-iodobenzimidazole
PubChem CID66082440
Molecular FormulaC15H17ClIN3
Molecular Weight401.68 g/mol
Exact Mass401.02
IUPAC Name2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-iodobenzimidazole
SMILESClCc1nc2cc(I)ccc2n1C1CCN(C2CC2)C1
InChIInChI=1S/C15H17ClIN3/c16-8-15-18-13-7-10(17)1-4-14(13)20(15)12-5-6-19(9-12)11-2-3-11/h1,4,7,11-12H,2-3,5-6,8-9H2
InChIKeyOYDLMFWDKXMZSB-UHFFFAOYSA-N
XLogP3.79
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.68
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-iodobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-iodobenzimidazole (CID 66082440) is 2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-iodobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-iodobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-iodobenzimidazole is ClCc1nc2cc(I)ccc2n1C1CCN(C2CC2)C1.
What is the InChIKey of 2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-iodobenzimidazole?
The InChIKey is OYDLMFWDKXMZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClIN3/c16-8-15-18-13-7-10(17)1-4-14(13)20(15)12-5-6-19(9-12)11-2-3-11/h1,4,7,11-12H,2-3,5-6,8-9H2.
What are the key properties of 2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-iodobenzimidazole?
2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-iodobenzimidazole has a molecular weight of 401.68 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-iodobenzimidazole is sourced from PubChem (CID 66082440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).