1'-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one

C25H31BN2O3 — CID 133058584

IUPAC1'-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCC1(C)OB(c2ccc3c(c2)C2(CCN(Cc4ccccc4)CC2)C(=O)N3)OC1(C)C
InChIInChI=1S/C25H31BN2O3/c1-23(2)24(3,4)31-26(30-23)19-10-11-21-20(16-19)25(22(29)27-21)12-14-28(15-13-25)17-18-8-6-5-7-9-18/h5-11,16H,12-15,17H2,1-4H3,(H,27,29)
InChIKeyXTMLLPBGJVJMSZ-UHFFFAOYSA-N
MW418.35 g/mol
LogP3.47
Rot. Bonds3

About 1'-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one

1'-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 133058584) has the molecular formula C25H31BN2O3 and a molecular weight of 418.35 g/mol. Its IUPAC name is 1'-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID133058584
Molecular FormulaC25H31BN2O3
Molecular Weight418.35 g/mol
Exact Mass418.24
IUPAC Name1'-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCC1(C)OB(c2ccc3c(c2)C2(CCN(Cc4ccccc4)CC2)C(=O)N3)OC1(C)C
InChIInChI=1S/C25H31BN2O3/c1-23(2)24(3,4)31-26(30-23)19-10-11-21-20(16-19)25(22(29)27-21)12-14-28(15-13-25)17-18-8-6-5-7-9-18/h5-11,16H,12-15,17H2,1-4H3,(H,27,29)
InChIKeyXTMLLPBGJVJMSZ-UHFFFAOYSA-N
XLogP3.47
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 53.47
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 1'-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one (CID 133058584) is 1'-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one is CC1(C)OB(c2ccc3c(c2)C2(CCN(Cc4ccccc4)CC2)C(=O)N3)OC1(C)C.
What is the InChIKey of 1'-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is XTMLLPBGJVJMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BN2O3/c1-23(2)24(3,4)31-26(30-23)19-10-11-21-20(16-19)25(22(29)27-21)12-14-28(15-13-25)17-18-8-6-5-7-9-18/h5-11,16H,12-15,17H2,1-4H3,(H,27,29).
What are the key properties of 1'-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
1'-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 418.35 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 133058584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).