[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-5-nitroindazol-6-yl]methanol

C29H33N3O4Si — CID 164568197

IUPAC[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-5-nitroindazol-6-yl]methanol
SMILESCC(C)(C)[Si](OCC1CC(n2cc3cc([N+](=O)[O-])c(CO)cc3n2)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33N3O4Si/c1-29(2,3)37(25-10-6-4-7-11-25,26-12-8-5-9-13-26)36-20-21-14-24(15-21)31-18-22-17-28(32(34)35)23(19-33)16-27(22)30-31/h4-13,16-18,21,24,33H,14-15,19-20H2,1-3H3
InChIKeyIVJYGAVLTAAAMO-UHFFFAOYSA-N
MW515.69 g/mol
LogP4.96
Rot. Bonds8

About [2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-5-nitroindazol-6-yl]methanol

[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-5-nitroindazol-6-yl]methanol (PubChem CID 164568197) has the molecular formula C29H33N3O4Si and a molecular weight of 515.69 g/mol. Its IUPAC name is [2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-5-nitroindazol-6-yl]methanol.

Molecular Properties

Compound Name[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-5-nitroindazol-6-yl]methanol
PubChem CID164568197
Molecular FormulaC29H33N3O4Si
Molecular Weight515.69 g/mol
Exact Mass515.22
IUPAC Name[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-5-nitroindazol-6-yl]methanol
SMILESCC(C)(C)[Si](OCC1CC(n2cc3cc([N+](=O)[O-])c(CO)cc3n2)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33N3O4Si/c1-29(2,3)37(25-10-6-4-7-11-25,26-12-8-5-9-13-26)36-20-21-14-24(15-21)31-18-22-17-28(32(34)35)23(19-33)16-27(22)30-31/h4-13,16-18,21,24,33H,14-15,19-20H2,1-3H3
InChIKeyIVJYGAVLTAAAMO-UHFFFAOYSA-N
XLogP4.96
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.69
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-5-nitroindazol-6-yl]methanol?
The IUPAC name of [2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-5-nitroindazol-6-yl]methanol (CID 164568197) is [2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-5-nitroindazol-6-yl]methanol.
What is the SMILES notation for [2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-5-nitroindazol-6-yl]methanol?
The canonical SMILES for [2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-5-nitroindazol-6-yl]methanol is CC(C)(C)[Si](OCC1CC(n2cc3cc([N+](=O)[O-])c(CO)cc3n2)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-5-nitroindazol-6-yl]methanol?
The InChIKey is IVJYGAVLTAAAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4Si/c1-29(2,3)37(25-10-6-4-7-11-25,26-12-8-5-9-13-26)36-20-21-14-24(15-21)31-18-22-17-28(32(34)35)23(19-33)16-27(22)30-31/h4-13,16-18,21,24,33H,14-15,19-20H2,1-3H3.
What are the key properties of [2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-5-nitroindazol-6-yl]methanol?
[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-5-nitroindazol-6-yl]methanol has a molecular weight of 515.69 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-5-nitroindazol-6-yl]methanol is sourced from PubChem (CID 164568197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).