3-iodo-5-[2-phenyl-5-(3-phenylpropoxy)-3-pyridinyl]-2H-indazole

C27H22IN3O — CID 91803210

IUPAC3-iodo-5-[2-phenyl-5-(3-phenylpropoxy)-3-pyridinyl]-2H-indazole
SMILESIc1[nH]nc2ccc(-c3cc(OCCCc4ccccc4)cnc3-c3ccccc3)cc12
InChIInChI=1S/C27H22IN3O/c28-27-24-16-21(13-14-25(24)30-31-27)23-17-22(18-29-26(23)20-11-5-2-6-12-20)32-15-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-14,16-18H,7,10,15H2,(H,30,31)
InChIKeyQPIURPMKHYUGQL-UHFFFAOYSA-N
MW531.40 g/mol
LogP6.91
Rot. Bonds7

About 3-iodo-5-[2-phenyl-5-(3-phenylpropoxy)-3-pyridinyl]-2H-indazole

3-iodo-5-[2-phenyl-5-(3-phenylpropoxy)-3-pyridinyl]-2H-indazole (PubChem CID 91803210) has the molecular formula C27H22IN3O and a molecular weight of 531.40 g/mol. Its IUPAC name is 3-iodo-5-[2-phenyl-5-(3-phenylpropoxy)-3-pyridinyl]-2H-indazole.

Molecular Properties

Compound Name3-iodo-5-[2-phenyl-5-(3-phenylpropoxy)-3-pyridinyl]-2H-indazole
PubChem CID91803210
Molecular FormulaC27H22IN3O
Molecular Weight531.40 g/mol
Exact Mass531.08
IUPAC Name3-iodo-5-[2-phenyl-5-(3-phenylpropoxy)-3-pyridinyl]-2H-indazole
SMILESIc1[nH]nc2ccc(-c3cc(OCCCc4ccccc4)cnc3-c3ccccc3)cc12
InChIInChI=1S/C27H22IN3O/c28-27-24-16-21(13-14-25(24)30-31-27)23-17-22(18-29-26(23)20-11-5-2-6-12-20)32-15-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-14,16-18H,7,10,15H2,(H,30,31)
InChIKeyQPIURPMKHYUGQL-UHFFFAOYSA-N
XLogP6.91
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.40
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-[2-phenyl-5-(3-phenylpropoxy)-3-pyridinyl]-2H-indazole?
The IUPAC name of 3-iodo-5-[2-phenyl-5-(3-phenylpropoxy)-3-pyridinyl]-2H-indazole (CID 91803210) is 3-iodo-5-[2-phenyl-5-(3-phenylpropoxy)-3-pyridinyl]-2H-indazole.
What is the SMILES notation for 3-iodo-5-[2-phenyl-5-(3-phenylpropoxy)-3-pyridinyl]-2H-indazole?
The canonical SMILES for 3-iodo-5-[2-phenyl-5-(3-phenylpropoxy)-3-pyridinyl]-2H-indazole is Ic1[nH]nc2ccc(-c3cc(OCCCc4ccccc4)cnc3-c3ccccc3)cc12.
What is the InChIKey of 3-iodo-5-[2-phenyl-5-(3-phenylpropoxy)-3-pyridinyl]-2H-indazole?
The InChIKey is QPIURPMKHYUGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22IN3O/c28-27-24-16-21(13-14-25(24)30-31-27)23-17-22(18-29-26(23)20-11-5-2-6-12-20)32-15-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-14,16-18H,7,10,15H2,(H,30,31).
What are the key properties of 3-iodo-5-[2-phenyl-5-(3-phenylpropoxy)-3-pyridinyl]-2H-indazole?
3-iodo-5-[2-phenyl-5-(3-phenylpropoxy)-3-pyridinyl]-2H-indazole has a molecular weight of 531.40 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-[2-phenyl-5-(3-phenylpropoxy)-3-pyridinyl]-2H-indazole is sourced from PubChem (CID 91803210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).