[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-trifluoroboranuide

C13H13BClF3NO2- — CID 56845214

IUPAC[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-trifluoroboranuide
SMILESCC(C)(C)OC(=O)n1c([B-](F)(F)F)cc2ccc(Cl)cc21
InChIInChI=1S/C13H13BClF3NO2/c1-13(2,3)21-12(20)19-10-7-9(15)5-4-8(10)6-11(19)14(16,17)18/h4-7H,1-3H3/q-1
InChIKeyLLTDEQUQDAEXRO-UHFFFAOYSA-N
MW318.51 g/mol
LogP4.13
Rot. Bonds1

About [6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-trifluoroboranuide

[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-trifluoroboranuide (PubChem CID 56845214) has the molecular formula C13H13BClF3NO2- and a molecular weight of 318.51 g/mol. Its IUPAC name is [6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-trifluoroboranuide.

Molecular Properties

Compound Name[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-trifluoroboranuide
PubChem CID56845214
Molecular FormulaC13H13BClF3NO2-
Molecular Weight318.51 g/mol
Exact Mass318.07
IUPAC Name[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-trifluoroboranuide
SMILESCC(C)(C)OC(=O)n1c([B-](F)(F)F)cc2ccc(Cl)cc21
InChIInChI=1S/C13H13BClF3NO2/c1-13(2,3)21-12(20)19-10-7-9(15)5-4-8(10)6-11(19)14(16,17)18/h4-7H,1-3H3/q-1
InChIKeyLLTDEQUQDAEXRO-UHFFFAOYSA-N
XLogP4.13
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-trifluoroboranuide?
The IUPAC name of [6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-trifluoroboranuide (CID 56845214) is [6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-trifluoroboranuide.
What is the SMILES notation for [6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-trifluoroboranuide?
The canonical SMILES for [6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-trifluoroboranuide is CC(C)(C)OC(=O)n1c([B-](F)(F)F)cc2ccc(Cl)cc21.
What is the InChIKey of [6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-trifluoroboranuide?
The InChIKey is LLTDEQUQDAEXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BClF3NO2/c1-13(2,3)21-12(20)19-10-7-9(15)5-4-8(10)6-11(19)14(16,17)18/h4-7H,1-3H3/q-1.
What are the key properties of [6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-trifluoroboranuide?
[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-trifluoroboranuide has a molecular weight of 318.51 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-trifluoroboranuide is sourced from PubChem (CID 56845214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).