3-(1H-benzimidazol-2-yl)-2-chloro-8-methylquinoline

C34H24Cl2N6 — CID 139075966

IUPAC3-(1H-benzimidazol-2-yl)-2-chloro-8-methylquinoline
SMILESCc1cccc2cc(-c3nc4ccccc4[nH]3)c(Cl)nc12.Cc1cccc2cc(-c3nc4ccccc4[nH]3)c(Cl)nc12
InChIInChI=1S/2C17H12ClN3/c2*1-10-5-4-6-11-9-12(16(18)21-15(10)11)17-19-13-7-2-3-8-14(13)20-17/h2*2-9H,1H3,(H,19,20)
InChIKeyJVEZTRDUCHJPLM-UHFFFAOYSA-N
MW587.51 g/mol
LogP9.48
Rot. Bonds2

About 3-(1H-benzimidazol-2-yl)-2-chloro-8-methylquinoline

3-(1H-benzimidazol-2-yl)-2-chloro-8-methylquinoline (PubChem CID 139075966) has the molecular formula C34H24Cl2N6 and a molecular weight of 587.51 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-2-chloro-8-methylquinoline.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-2-chloro-8-methylquinoline
PubChem CID139075966
Molecular FormulaC34H24Cl2N6
Molecular Weight587.51 g/mol
Exact Mass586.14
IUPAC Name3-(1H-benzimidazol-2-yl)-2-chloro-8-methylquinoline
SMILESCc1cccc2cc(-c3nc4ccccc4[nH]3)c(Cl)nc12.Cc1cccc2cc(-c3nc4ccccc4[nH]3)c(Cl)nc12
InChIInChI=1S/2C17H12ClN3/c2*1-10-5-4-6-11-9-12(16(18)21-15(10)11)17-19-13-7-2-3-8-14(13)20-17/h2*2-9H,1H3,(H,19,20)
InChIKeyJVEZTRDUCHJPLM-UHFFFAOYSA-N
XLogP9.48
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.51
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2,5-dimethylphenyl)-1H-benzimidazole
CID 168554186
8-(1H-benzimidazol-2-yl)-3-ethyl-2-methylquinoline
CID 141290230
2-(2,4-dimethylphenyl)-1H-benzimidazole
CID 17010591
5-(1H-benzimidazol-2-yl)-8-methylquinoline
CID 168554319
2-phenanthren-9-yl-1H-benzimidazole
CID 102492769
2-[2-(1H-benzimidazol-2-yl)-3,4-dimethylphenyl]-1H-benzimidazole
CID 22475730
4-(1H-benzimidazol-2-yl)-2-chloro-6-methylaniline
CID 139992920
4-methyl-2-(2-methylphenyl)-1H-benzimidazole
CID 59018429
4-(1H-benzimidazol-2-yl)-2,6-dimethylaniline
CID 121004860
2-(5-methyl-1H-pyrazol-3-yl)-1H-benzimidazole
CID 135804529
2-[2-(2,3-dichlorophenyl)phenyl]-1H-benzimidazole
CID 134336861
2-chloro-8-methyl-3-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]quinoline
CID 97103748

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-2-chloro-8-methylquinoline?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-2-chloro-8-methylquinoline (CID 139075966) is 3-(1H-benzimidazol-2-yl)-2-chloro-8-methylquinoline.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-2-chloro-8-methylquinoline?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-2-chloro-8-methylquinoline is Cc1cccc2cc(-c3nc4ccccc4[nH]3)c(Cl)nc12.Cc1cccc2cc(-c3nc4ccccc4[nH]3)c(Cl)nc12.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-2-chloro-8-methylquinoline?
The InChIKey is JVEZTRDUCHJPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12ClN3/c2*1-10-5-4-6-11-9-12(16(18)21-15(10)11)17-19-13-7-2-3-8-14(13)20-17/h2*2-9H,1H3,(H,19,20).
What are the key properties of 3-(1H-benzimidazol-2-yl)-2-chloro-8-methylquinoline?
3-(1H-benzimidazol-2-yl)-2-chloro-8-methylquinoline has a molecular weight of 587.51 g/mol, XLogP of 9.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-2-chloro-8-methylquinoline is sourced from PubChem (CID 139075966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).