5-(5-chloro-1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline

C17H16ClN3 — CID 104557789

IUPAC5-(5-chloro-1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCn1c(-c2cccc3c2CCNC3)nc2cc(Cl)ccc21
InChIInChI=1S/C17H16ClN3/c1-21-16-6-5-12(18)9-15(16)20-17(21)14-4-2-3-11-10-19-8-7-13(11)14/h2-6,9,19H,7-8,10H2,1H3
InChIKeyOFBZMKZUUBEBQF-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.54
Rot. Bonds1

About 5-(5-chloro-1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline

5-(5-chloro-1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 104557789) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is 5-(5-chloro-1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-(5-chloro-1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID104557789
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC Name5-(5-chloro-1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCn1c(-c2cccc3c2CCNC3)nc2cc(Cl)ccc21
InChIInChI=1S/C17H16ClN3/c1-21-16-6-5-12(18)9-15(16)20-17(21)14-4-2-3-11-10-19-8-7-13(11)14/h2-6,9,19H,7-8,10H2,1H3
InChIKeyOFBZMKZUUBEBQF-UHFFFAOYSA-N
XLogP3.54
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-(5-chloro-1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline (CID 104557789) is 5-(5-chloro-1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-(5-chloro-1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-(5-chloro-1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline is Cn1c(-c2cccc3c2CCNC3)nc2cc(Cl)ccc21.
What is the InChIKey of 5-(5-chloro-1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is OFBZMKZUUBEBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3/c1-21-16-6-5-12(18)9-15(16)20-17(21)14-4-2-3-11-10-19-8-7-13(11)14/h2-6,9,19H,7-8,10H2,1H3.
What are the key properties of 5-(5-chloro-1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline?
5-(5-chloro-1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 297.79 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 104557789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).