1-(oxan-2-yl)-5-[(Z)-1-[4-[(E)-prop-1-enyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole

C31H39BN2O3 — CID 161471780

IUPAC1-(oxan-2-yl)-5-[(Z)-1-[4-[(E)-prop-1-enyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole
SMILESC/C=C/c1ccc(/C(=C(/CC)B2OC(C)(C)C(C)(C)O2)c2ccc3c(cnn3C3CCCCO3)c2)cc1
InChIInChI=1S/C31H39BN2O3/c1-7-11-22-13-15-23(16-14-22)29(26(8-2)32-36-30(3,4)31(5,6)37-32)24-17-18-27-25(20-24)21-33-34(27)28-12-9-10-19-35-28/h7,11,13-18,20-21,28H,8-10,12,19H2,1-6H3/b11-7+,29-26+
InChIKeyPMDICSQVTMLXOH-BHUOOIMVSA-N
MW498.48 g/mol
LogP7.61
Rot. Bonds6

About 1-(oxan-2-yl)-5-[(Z)-1-[4-[(E)-prop-1-enyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole

1-(oxan-2-yl)-5-[(Z)-1-[4-[(E)-prop-1-enyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole (PubChem CID 161471780) has the molecular formula C31H39BN2O3 and a molecular weight of 498.48 g/mol. Its IUPAC name is 1-(oxan-2-yl)-5-[(Z)-1-[4-[(E)-prop-1-enyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole.

Molecular Properties

Compound Name1-(oxan-2-yl)-5-[(Z)-1-[4-[(E)-prop-1-enyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole
PubChem CID161471780
Molecular FormulaC31H39BN2O3
Molecular Weight498.48 g/mol
Exact Mass498.31
IUPAC Name1-(oxan-2-yl)-5-[(Z)-1-[4-[(E)-prop-1-enyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole
SMILESC/C=C/c1ccc(/C(=C(/CC)B2OC(C)(C)C(C)(C)O2)c2ccc3c(cnn3C3CCCCO3)c2)cc1
InChIInChI=1S/C31H39BN2O3/c1-7-11-22-13-15-23(16-14-22)29(26(8-2)32-36-30(3,4)31(5,6)37-32)24-17-18-27-25(20-24)21-33-34(27)28-12-9-10-19-35-28/h7,11,13-18,20-21,28H,8-10,12,19H2,1-6H3/b11-7+,29-26+
InChIKeyPMDICSQVTMLXOH-BHUOOIMVSA-N
XLogP7.61
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)-5-[(Z)-1-[4-[(E)-prop-1-enyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole?
The IUPAC name of 1-(oxan-2-yl)-5-[(Z)-1-[4-[(E)-prop-1-enyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole (CID 161471780) is 1-(oxan-2-yl)-5-[(Z)-1-[4-[(E)-prop-1-enyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole.
What is the SMILES notation for 1-(oxan-2-yl)-5-[(Z)-1-[4-[(E)-prop-1-enyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole?
The canonical SMILES for 1-(oxan-2-yl)-5-[(Z)-1-[4-[(E)-prop-1-enyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole is C/C=C/c1ccc(/C(=C(/CC)B2OC(C)(C)C(C)(C)O2)c2ccc3c(cnn3C3CCCCO3)c2)cc1.
What is the InChIKey of 1-(oxan-2-yl)-5-[(Z)-1-[4-[(E)-prop-1-enyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole?
The InChIKey is PMDICSQVTMLXOH-BHUOOIMVSA-N. The full InChI is InChI=1S/C31H39BN2O3/c1-7-11-22-13-15-23(16-14-22)29(26(8-2)32-36-30(3,4)31(5,6)37-32)24-17-18-27-25(20-24)21-33-34(27)28-12-9-10-19-35-28/h7,11,13-18,20-21,28H,8-10,12,19H2,1-6H3/b11-7+,29-26+.
What are the key properties of 1-(oxan-2-yl)-5-[(Z)-1-[4-[(E)-prop-1-enyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole?
1-(oxan-2-yl)-5-[(Z)-1-[4-[(E)-prop-1-enyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole has a molecular weight of 498.48 g/mol, XLogP of 7.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)-5-[(Z)-1-[4-[(E)-prop-1-enyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole is sourced from PubChem (CID 161471780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).