5-iodo-1-[4-[(E)-3-methylbut-1-enyl]phenyl]indazole

C18H17IN2 — CID 166989392

IUPAC5-iodo-1-[4-[(E)-3-methylbut-1-enyl]phenyl]indazole
SMILESCC(C)/C=C/c1ccc(-n2ncc3cc(I)ccc32)cc1
InChIInChI=1S/C18H17IN2/c1-13(2)3-4-14-5-8-17(9-6-14)21-18-10-7-16(19)11-15(18)12-20-21/h3-13H,1-2H3/b4-3+
InChIKeyKLDFBTXSLYKATP-ONEGZZNKSA-N
MW388.25 g/mol
LogP5.30
Rot. Bonds3

About 5-iodo-1-[4-[(E)-3-methylbut-1-enyl]phenyl]indazole

5-iodo-1-[4-[(E)-3-methylbut-1-enyl]phenyl]indazole (PubChem CID 166989392) has the molecular formula C18H17IN2 and a molecular weight of 388.25 g/mol. Its IUPAC name is 5-iodo-1-[4-[(E)-3-methylbut-1-enyl]phenyl]indazole.

Molecular Properties

Compound Name5-iodo-1-[4-[(E)-3-methylbut-1-enyl]phenyl]indazole
PubChem CID166989392
Molecular FormulaC18H17IN2
Molecular Weight388.25 g/mol
Exact Mass388.04
IUPAC Name5-iodo-1-[4-[(E)-3-methylbut-1-enyl]phenyl]indazole
SMILESCC(C)/C=C/c1ccc(-n2ncc3cc(I)ccc32)cc1
InChIInChI=1S/C18H17IN2/c1-13(2)3-4-14-5-8-17(9-6-14)21-18-10-7-16(19)11-15(18)12-20-21/h3-13H,1-2H3/b4-3+
InChIKeyKLDFBTXSLYKATP-ONEGZZNKSA-N
XLogP5.30
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.25
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-[4-[(E)-3-methylbut-1-enyl]phenyl]indazole?
The IUPAC name of 5-iodo-1-[4-[(E)-3-methylbut-1-enyl]phenyl]indazole (CID 166989392) is 5-iodo-1-[4-[(E)-3-methylbut-1-enyl]phenyl]indazole.
What is the SMILES notation for 5-iodo-1-[4-[(E)-3-methylbut-1-enyl]phenyl]indazole?
The canonical SMILES for 5-iodo-1-[4-[(E)-3-methylbut-1-enyl]phenyl]indazole is CC(C)/C=C/c1ccc(-n2ncc3cc(I)ccc32)cc1.
What is the InChIKey of 5-iodo-1-[4-[(E)-3-methylbut-1-enyl]phenyl]indazole?
The InChIKey is KLDFBTXSLYKATP-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H17IN2/c1-13(2)3-4-14-5-8-17(9-6-14)21-18-10-7-16(19)11-15(18)12-20-21/h3-13H,1-2H3/b4-3+.
What are the key properties of 5-iodo-1-[4-[(E)-3-methylbut-1-enyl]phenyl]indazole?
5-iodo-1-[4-[(E)-3-methylbut-1-enyl]phenyl]indazole has a molecular weight of 388.25 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-[4-[(E)-3-methylbut-1-enyl]phenyl]indazole is sourced from PubChem (CID 166989392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).