5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole

C30H37BN2O3 — CID 140874193

IUPAC5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole
SMILESCC1(C)OB(/C(=C(\c2ccccc2)C2CCC2)c2ccc3c(cnn3C3CCCCO3)c2)OC1(C)C
InChIInChI=1S/C30H37BN2O3/c1-29(2)30(3,4)36-31(35-29)28(27(22-13-10-14-22)21-11-6-5-7-12-21)23-16-17-25-24(19-23)20-32-33(25)26-15-8-9-18-34-26/h5-7,11-12,16-17,19-20,22,26H,8-10,13-15,18H2,1-4H3/b28-27+
InChIKeyNXKOXDUCEGCHJQ-BYYHNAKLSA-N
MW484.45 g/mol
LogP7.08
Rot. Bonds5

About 5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole

5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole (PubChem CID 140874193) has the molecular formula C30H37BN2O3 and a molecular weight of 484.45 g/mol. Its IUPAC name is 5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole
PubChem CID140874193
Molecular FormulaC30H37BN2O3
Molecular Weight484.45 g/mol
Exact Mass484.29
IUPAC Name5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole
SMILESCC1(C)OB(/C(=C(\c2ccccc2)C2CCC2)c2ccc3c(cnn3C3CCCCO3)c2)OC1(C)C
InChIInChI=1S/C30H37BN2O3/c1-29(2)30(3,4)36-31(35-29)28(27(22-13-10-14-22)21-11-6-5-7-12-21)23-16-17-25-24(19-23)20-32-33(25)26-15-8-9-18-34-26/h5-7,11-12,16-17,19-20,22,26H,8-10,13-15,18H2,1-4H3/b28-27+
InChIKeyNXKOXDUCEGCHJQ-BYYHNAKLSA-N
XLogP7.08
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.45
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;5-but-1-ynyl-1-(oxan-2-yl)indazole
CID 161372145
5-benzyl-1-(oxan-2-yl)indazole
CID 156734105
1-[(2S)-oxan-2-yl]indazole
CID 124562379
5-chloro-1-(oxan-2-yl)indazole
CID 138754771
2-bromo-1-[1-(oxan-2-yl)indazol-5-yl]ethanone
CID 170560839
5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole
CID 165137431
5-bromo-1-(oxan-2-yl)indazole;ethane;2-methylpropan-2-ol
CID 143864203
tert-butyl 4-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]butanoate
CID 157315570
2-methyl-3-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793214
5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine
CID 124518406
5-[(4-bromophenyl)-(1,3-dihydroinden-2-ylidene)methyl]-1-(oxan-2-yl)indazole
CID 141473392
5-[1-(4-chlorophenyl)-2-(2,2,6,6-tetramethyloxan-4-yl)ethenyl]-1-(oxan-2-yl)indazole
CID 172609747

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole?
The IUPAC name of 5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole (CID 140874193) is 5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole.
What is the SMILES notation for 5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole?
The canonical SMILES for 5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole is CC1(C)OB(/C(=C(\c2ccccc2)C2CCC2)c2ccc3c(cnn3C3CCCCO3)c2)OC1(C)C.
What is the InChIKey of 5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole?
The InChIKey is NXKOXDUCEGCHJQ-BYYHNAKLSA-N. The full InChI is InChI=1S/C30H37BN2O3/c1-29(2)30(3,4)36-31(35-29)28(27(22-13-10-14-22)21-11-6-5-7-12-21)23-16-17-25-24(19-23)20-32-33(25)26-15-8-9-18-34-26/h5-7,11-12,16-17,19-20,22,26H,8-10,13-15,18H2,1-4H3/b28-27+.
What are the key properties of 5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole?
5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole has a molecular weight of 484.45 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole is sourced from PubChem (CID 140874193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).