6-iodo-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole

C19H18IN3O — CID 16726367

IUPAC6-iodo-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole
SMILESIc1ccc2c(/C=C/c3ccccn3)nn(C3CCCCO3)c2c1
InChIInChI=1S/C19H18IN3O/c20-14-7-9-16-17(10-8-15-5-1-3-11-21-15)22-23(18(16)13-14)19-6-2-4-12-24-19/h1,3,5,7-11,13,19H,2,4,6,12H2/b10-8+
InChIKeyQXJFRDDGGSSQDX-CSKARUKUSA-N
MW431.28 g/mol
LogP4.91
Rot. Bonds3

About 6-iodo-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole

6-iodo-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole (PubChem CID 16726367) has the molecular formula C19H18IN3O and a molecular weight of 431.28 g/mol. Its IUPAC name is 6-iodo-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole.

Molecular Properties

Compound Name6-iodo-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole
PubChem CID16726367
Molecular FormulaC19H18IN3O
Molecular Weight431.28 g/mol
Exact Mass431.05
IUPAC Name6-iodo-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole
SMILESIc1ccc2c(/C=C/c3ccccn3)nn(C3CCCCO3)c2c1
InChIInChI=1S/C19H18IN3O/c20-14-7-9-16-17(10-8-15-5-1-3-11-21-15)22-23(18(16)13-14)19-6-2-4-12-24-19/h1,3,5,7-11,13,19H,2,4,6,12H2/b10-8+
InChIKeyQXJFRDDGGSSQDX-CSKARUKUSA-N
XLogP4.91
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole?
The IUPAC name of 6-iodo-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole (CID 16726367) is 6-iodo-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole.
What is the SMILES notation for 6-iodo-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole?
The canonical SMILES for 6-iodo-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole is Ic1ccc2c(/C=C/c3ccccn3)nn(C3CCCCO3)c2c1.
What is the InChIKey of 6-iodo-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole?
The InChIKey is QXJFRDDGGSSQDX-CSKARUKUSA-N. The full InChI is InChI=1S/C19H18IN3O/c20-14-7-9-16-17(10-8-15-5-1-3-11-21-15)22-23(18(16)13-14)19-6-2-4-12-24-19/h1,3,5,7-11,13,19H,2,4,6,12H2/b10-8+.
What are the key properties of 6-iodo-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole?
6-iodo-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole has a molecular weight of 431.28 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole is sourced from PubChem (CID 16726367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).