2-[4-[4-(6-chloro-5-methyl-3-pyridinyl)imidazol-1-yl]butyl]isoindole

C21H21ClN4 — CID 90857718

IUPAC2-[4-[4-(6-chloro-5-methyl-3-pyridinyl)imidazol-1-yl]butyl]isoindole
SMILESCc1cc(-c2cn(CCCCn3cc4ccccc4c3)cn2)cnc1Cl
InChIInChI=1S/C21H21ClN4/c1-16-10-19(11-23-21(16)22)20-14-26(15-24-20)9-5-4-8-25-12-17-6-2-3-7-18(17)13-25/h2-3,6-7,10-15H,4-5,8-9H2,1H3
InChIKeyUSYJYPLXMQDCAT-UHFFFAOYSA-N
MW364.88 g/mol
LogP5.34
Rot. Bonds6

About 2-[4-[4-(6-chloro-5-methyl-3-pyridinyl)imidazol-1-yl]butyl]isoindole

2-[4-[4-(6-chloro-5-methyl-3-pyridinyl)imidazol-1-yl]butyl]isoindole (PubChem CID 90857718) has the molecular formula C21H21ClN4 and a molecular weight of 364.88 g/mol. Its IUPAC name is 2-[4-[4-(6-chloro-5-methyl-3-pyridinyl)imidazol-1-yl]butyl]isoindole.

Molecular Properties

Compound Name2-[4-[4-(6-chloro-5-methyl-3-pyridinyl)imidazol-1-yl]butyl]isoindole
PubChem CID90857718
Molecular FormulaC21H21ClN4
Molecular Weight364.88 g/mol
Exact Mass364.15
IUPAC Name2-[4-[4-(6-chloro-5-methyl-3-pyridinyl)imidazol-1-yl]butyl]isoindole
SMILESCc1cc(-c2cn(CCCCn3cc4ccccc4c3)cn2)cnc1Cl
InChIInChI=1S/C21H21ClN4/c1-16-10-19(11-23-21(16)22)20-14-26(15-24-20)9-5-4-8-25-12-17-6-2-3-7-18(17)13-25/h2-3,6-7,10-15H,4-5,8-9H2,1H3
InChIKeyUSYJYPLXMQDCAT-UHFFFAOYSA-N
XLogP5.34
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.88
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-chloro-5-methyl-3-pyridinyl)imidazol-1-yl]butyl]isoindole?
The IUPAC name of 2-[4-[4-(6-chloro-5-methyl-3-pyridinyl)imidazol-1-yl]butyl]isoindole (CID 90857718) is 2-[4-[4-(6-chloro-5-methyl-3-pyridinyl)imidazol-1-yl]butyl]isoindole.
What is the SMILES notation for 2-[4-[4-(6-chloro-5-methyl-3-pyridinyl)imidazol-1-yl]butyl]isoindole?
The canonical SMILES for 2-[4-[4-(6-chloro-5-methyl-3-pyridinyl)imidazol-1-yl]butyl]isoindole is Cc1cc(-c2cn(CCCCn3cc4ccccc4c3)cn2)cnc1Cl.
What is the InChIKey of 2-[4-[4-(6-chloro-5-methyl-3-pyridinyl)imidazol-1-yl]butyl]isoindole?
The InChIKey is USYJYPLXMQDCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4/c1-16-10-19(11-23-21(16)22)20-14-26(15-24-20)9-5-4-8-25-12-17-6-2-3-7-18(17)13-25/h2-3,6-7,10-15H,4-5,8-9H2,1H3.
What are the key properties of 2-[4-[4-(6-chloro-5-methyl-3-pyridinyl)imidazol-1-yl]butyl]isoindole?
2-[4-[4-(6-chloro-5-methyl-3-pyridinyl)imidazol-1-yl]butyl]isoindole has a molecular weight of 364.88 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-chloro-5-methyl-3-pyridinyl)imidazol-1-yl]butyl]isoindole is sourced from PubChem (CID 90857718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).