1'-(oxane-4-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one

C24H33BN2O5 — CID 156901877

IUPAC1'-(oxane-4-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCC1(C)OB(c2ccc3c(c2)NC(=O)C32CCN(C(=O)C3CCOCC3)CC2)OC1(C)C
InChIInChI=1S/C24H33BN2O5/c1-22(2)23(3,4)32-25(31-22)17-5-6-18-19(15-17)26-21(29)24(18)9-11-27(12-10-24)20(28)16-7-13-30-14-8-16/h5-6,15-16H,7-14H2,1-4H3,(H,26,29)
InChIKeyWJVYTZGZXGIPPG-UHFFFAOYSA-N
MW440.35 g/mol
LogP2.22
Rot. Bonds2

About 1'-(oxane-4-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one

1'-(oxane-4-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 156901877) has the molecular formula C24H33BN2O5 and a molecular weight of 440.35 g/mol. Its IUPAC name is 1'-(oxane-4-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-(oxane-4-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID156901877
Molecular FormulaC24H33BN2O5
Molecular Weight440.35 g/mol
Exact Mass440.25
IUPAC Name1'-(oxane-4-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCC1(C)OB(c2ccc3c(c2)NC(=O)C32CCN(C(=O)C3CCOCC3)CC2)OC1(C)C
InChIInChI=1S/C24H33BN2O5/c1-22(2)23(3,4)32-25(31-22)17-5-6-18-19(15-17)26-21(29)24(18)9-11-27(12-10-24)20(28)16-7-13-30-14-8-16/h5-6,15-16H,7-14H2,1-4H3,(H,26,29)
InChIKeyWJVYTZGZXGIPPG-UHFFFAOYSA-N
XLogP2.22
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-(oxane-4-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-(oxane-4-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one (CID 156901877) is 1'-(oxane-4-carbonyl)-6-(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'-(oxane-4-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-(oxane-4-carbonyl)-6-(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)NC(=O)C32CCN(C(=O)C3CCOCC3)CC2)OC1(C)C.
What is the InChIKey of 1'-(oxane-4-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is WJVYTZGZXGIPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BN2O5/c1-22(2)23(3,4)32-25(31-22)17-5-6-18-19(15-17)26-21(29)24(18)9-11-27(12-10-24)20(28)16-7-13-30-14-8-16/h5-6,15-16H,7-14H2,1-4H3,(H,26,29).
What are the key properties of 1'-(oxane-4-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
1'-(oxane-4-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 440.35 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(oxane-4-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 156901877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).