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

C21H29BN2O5 — CID 156901880

IUPAC1'-[(2R)-2-hydroxypropanoyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
SMILESC[C@@H](O)C(=O)N1CCC2(CC1)C(=O)Nc1cc(B3OC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C21H29BN2O5/c1-13(25)17(26)24-10-8-21(9-11-24)15-7-6-14(12-16(15)23-18(21)27)22-28-19(2,3)20(4,5)29-22/h6-7,12-13,25H,8-11H2,1-5H3,(H,23,27)/t13-/m1/s1
InChIKeyYMHCTTWHZLIGKB-CYBMUJFWSA-N
MW400.28 g/mol
LogP1.18
Rot. Bonds2

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

1'-[(2R)-2-hydroxypropanoyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 156901880) has the molecular formula C21H29BN2O5 and a molecular weight of 400.28 g/mol. Its IUPAC name is 1'-[(2R)-2-hydroxypropanoyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-[(2R)-2-hydroxypropanoyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID156901880
Molecular FormulaC21H29BN2O5
Molecular Weight400.28 g/mol
Exact Mass400.22
IUPAC Name1'-[(2R)-2-hydroxypropanoyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
SMILESC[C@@H](O)C(=O)N1CCC2(CC1)C(=O)Nc1cc(B3OC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C21H29BN2O5/c1-13(25)17(26)24-10-8-21(9-11-24)15-7-6-14(12-16(15)23-18(21)27)22-28-19(2,3)20(4,5)29-22/h6-7,12-13,25H,8-11H2,1-5H3,(H,23,27)/t13-/m1/s1
InChIKeyYMHCTTWHZLIGKB-CYBMUJFWSA-N
XLogP1.18
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
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'-[(2R)-2-hydroxypropanoyl]-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'-[(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) is 1'-[(2R)-2-hydroxypropanoyl]-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'-[(2R)-2-hydroxypropanoyl]-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'-[(2R)-2-hydroxypropanoyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one is C[C@@H](O)C(=O)N1CCC2(CC1)C(=O)Nc1cc(B3OC(C)(C)C(C)(C)O3)ccc12.
What is the InChIKey of 1'-[(2R)-2-hydroxypropanoyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is YMHCTTWHZLIGKB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H29BN2O5/c1-13(25)17(26)24-10-8-21(9-11-24)15-7-6-14(12-16(15)23-18(21)27)22-28-19(2,3)20(4,5)29-22/h6-7,12-13,25H,8-11H2,1-5H3,(H,23,27)/t13-/m1/s1.
What are the key properties of 1'-[(2R)-2-hydroxypropanoyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
1'-[(2R)-2-hydroxypropanoyl]-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 400.28 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2R)-2-hydroxypropanoyl]-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 156901880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).