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

C22H29BN2O5 — CID 156901901

IUPAC1'-(oxetane-2-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)C3CCO3)CC2)OC1(C)C
InChIInChI=1S/C22H29BN2O5/c1-20(2)21(3,4)30-23(29-20)14-5-6-15-16(13-14)24-19(27)22(15)8-10-25(11-9-22)18(26)17-7-12-28-17/h5-6,13,17H,7-12H2,1-4H3,(H,24,27)
InChIKeyVGNNKQUIGLZYDW-UHFFFAOYSA-N
MW412.30 g/mol
LogP1.59
Rot. Bonds2

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

1'-(oxetane-2-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 156901901) has the molecular formula C22H29BN2O5 and a molecular weight of 412.30 g/mol. Its IUPAC name is 1'-(oxetane-2-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'-(oxetane-2-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID156901901
Molecular FormulaC22H29BN2O5
Molecular Weight412.30 g/mol
Exact Mass412.22
IUPAC Name1'-(oxetane-2-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)C3CCO3)CC2)OC1(C)C
InChIInChI=1S/C22H29BN2O5/c1-20(2)21(3,4)30-23(29-20)14-5-6-15-16(13-14)24-19(27)22(15)8-10-25(11-9-22)18(26)17-7-12-28-17/h5-6,13,17H,7-12H2,1-4H3,(H,24,27)
InChIKeyVGNNKQUIGLZYDW-UHFFFAOYSA-N
XLogP1.59
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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
1'-[(2R)-2-hydroxypropanoyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 156901880
1'-(oxetane-2-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 156901883
1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-[(2R)-oxolane-2-carbonyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 153498487
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 68989993
1'-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 133058584
1'-acetyl-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 149445666
1'-(oxolane-2-carbonyl)spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 70753038
(4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 166611419
(4-aminopiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 147547852
1'-(4-fluoro-2-methylidenebutanoyl)-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 174036352
6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 172647443

Frequently Asked Questions

What is the IUPAC name of 1'-(oxetane-2-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'-(oxetane-2-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one (CID 156901901) is 1'-(oxetane-2-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'-(oxetane-2-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'-(oxetane-2-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)C3CCO3)CC2)OC1(C)C.
What is the InChIKey of 1'-(oxetane-2-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is VGNNKQUIGLZYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BN2O5/c1-20(2)21(3,4)30-23(29-20)14-5-6-15-16(13-14)24-19(27)22(15)8-10-25(11-9-22)18(26)17-7-12-28-17/h5-6,13,17H,7-12H2,1-4H3,(H,24,27).
What are the key properties of 1'-(oxetane-2-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
1'-(oxetane-2-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 412.30 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(oxetane-2-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 156901901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).