tert-butyl-dimethyl-[3-[(1E,3E)-4-nitrobuta-1,3-dienyl]indol-1-yl]silane

C18H24N2O2Si — CID 15456195

IUPACtert-butyl-dimethyl-[3-[(1E,3E)-4-nitrobuta-1,3-dienyl]indol-1-yl]silane
SMILESCC(C)(C)[Si](C)(C)n1cc(/C=C/C=C/[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C18H24N2O2Si/c1-18(2,3)23(4,5)19-14-15(10-8-9-13-20(21)22)16-11-6-7-12-17(16)19/h6-14H,1-5H3/b10-8+,13-9+
InChIKeyCBDYYNDZBPESCY-IAQVKYGWSA-N
MW328.49 g/mol
LogP5.30
Rot. Bonds4

About tert-butyl-dimethyl-[3-[(1E,3E)-4-nitrobuta-1,3-dienyl]indol-1-yl]silane

tert-butyl-dimethyl-[3-[(1E,3E)-4-nitrobuta-1,3-dienyl]indol-1-yl]silane (PubChem CID 15456195) has the molecular formula C18H24N2O2Si and a molecular weight of 328.49 g/mol. Its IUPAC name is tert-butyl-dimethyl-[3-[(1E,3E)-4-nitrobuta-1,3-dienyl]indol-1-yl]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[3-[(1E,3E)-4-nitrobuta-1,3-dienyl]indol-1-yl]silane
PubChem CID15456195
Molecular FormulaC18H24N2O2Si
Molecular Weight328.49 g/mol
Exact Mass328.16
IUPAC Nametert-butyl-dimethyl-[3-[(1E,3E)-4-nitrobuta-1,3-dienyl]indol-1-yl]silane
SMILESCC(C)(C)[Si](C)(C)n1cc(/C=C/C=C/[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C18H24N2O2Si/c1-18(2,3)23(4,5)19-14-15(10-8-9-13-20(21)22)16-11-6-7-12-17(16)19/h6-14H,1-5H3/b10-8+,13-9+
InChIKeyCBDYYNDZBPESCY-IAQVKYGWSA-N
XLogP5.30
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[3-[(1E,3E)-4-nitrobuta-1,3-dienyl]indol-1-yl]silane?
The IUPAC name of tert-butyl-dimethyl-[3-[(1E,3E)-4-nitrobuta-1,3-dienyl]indol-1-yl]silane (CID 15456195) is tert-butyl-dimethyl-[3-[(1E,3E)-4-nitrobuta-1,3-dienyl]indol-1-yl]silane.
What is the SMILES notation for tert-butyl-dimethyl-[3-[(1E,3E)-4-nitrobuta-1,3-dienyl]indol-1-yl]silane?
The canonical SMILES for tert-butyl-dimethyl-[3-[(1E,3E)-4-nitrobuta-1,3-dienyl]indol-1-yl]silane is CC(C)(C)[Si](C)(C)n1cc(/C=C/C=C/[N+](=O)[O-])c2ccccc21.
What is the InChIKey of tert-butyl-dimethyl-[3-[(1E,3E)-4-nitrobuta-1,3-dienyl]indol-1-yl]silane?
The InChIKey is CBDYYNDZBPESCY-IAQVKYGWSA-N. The full InChI is InChI=1S/C18H24N2O2Si/c1-18(2,3)23(4,5)19-14-15(10-8-9-13-20(21)22)16-11-6-7-12-17(16)19/h6-14H,1-5H3/b10-8+,13-9+.
What are the key properties of tert-butyl-dimethyl-[3-[(1E,3E)-4-nitrobuta-1,3-dienyl]indol-1-yl]silane?
tert-butyl-dimethyl-[3-[(1E,3E)-4-nitrobuta-1,3-dienyl]indol-1-yl]silane has a molecular weight of 328.49 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[3-[(1E,3E)-4-nitrobuta-1,3-dienyl]indol-1-yl]silane is sourced from PubChem (CID 15456195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).