[6-bromo-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]indazol-3-yl]methanol

C28H33BrN2O2Si — CID 151753538

IUPAC[6-bromo-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]indazol-3-yl]methanol
SMILESC[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Cn1nc(CO)c2ccc(Br)cc21
InChIInChI=1S/C28H33BrN2O2Si/c1-21(18-31-27-17-22(29)15-16-25(27)26(19-32)30-31)20-33-34(28(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-17,21,32H,18-20H2,1-4H3/t21-/m0/s1
InChIKeyRPBGRUYNHJHKGD-NRFANRHFSA-N
MW537.57 g/mol
LogP5.50
Rot. Bonds8

About [6-bromo-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]indazol-3-yl]methanol

[6-bromo-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]indazol-3-yl]methanol (PubChem CID 151753538) has the molecular formula C28H33BrN2O2Si and a molecular weight of 537.57 g/mol. Its IUPAC name is [6-bromo-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]indazol-3-yl]methanol.

Molecular Properties

Compound Name[6-bromo-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]indazol-3-yl]methanol
PubChem CID151753538
Molecular FormulaC28H33BrN2O2Si
Molecular Weight537.57 g/mol
Exact Mass536.15
IUPAC Name[6-bromo-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]indazol-3-yl]methanol
SMILESC[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Cn1nc(CO)c2ccc(Br)cc21
InChIInChI=1S/C28H33BrN2O2Si/c1-21(18-31-27-17-22(29)15-16-25(27)26(19-32)30-31)20-33-34(28(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-17,21,32H,18-20H2,1-4H3/t21-/m0/s1
InChIKeyRPBGRUYNHJHKGD-NRFANRHFSA-N
XLogP5.50
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.57
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [6-bromo-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]indazol-3-yl]methanol?
The IUPAC name of [6-bromo-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]indazol-3-yl]methanol (CID 151753538) is [6-bromo-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]indazol-3-yl]methanol.
What is the SMILES notation for [6-bromo-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]indazol-3-yl]methanol?
The canonical SMILES for [6-bromo-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]indazol-3-yl]methanol is C[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Cn1nc(CO)c2ccc(Br)cc21.
What is the InChIKey of [6-bromo-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]indazol-3-yl]methanol?
The InChIKey is RPBGRUYNHJHKGD-NRFANRHFSA-N. The full InChI is InChI=1S/C28H33BrN2O2Si/c1-21(18-31-27-17-22(29)15-16-25(27)26(19-32)30-31)20-33-34(28(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-17,21,32H,18-20H2,1-4H3/t21-/m0/s1.
What are the key properties of [6-bromo-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]indazol-3-yl]methanol?
[6-bromo-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]indazol-3-yl]methanol has a molecular weight of 537.57 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]indazol-3-yl]methanol is sourced from PubChem (CID 151753538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).