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

C21H30BNO4 — CID 162705662

IUPAC1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-oxane]-2-one
SMILESCCCN1C(=O)C2(CCOCC2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C21H30BNO4/c1-6-11-23-17-14-15(22-26-19(2,3)20(4,5)27-22)7-8-16(17)21(18(23)24)9-12-25-13-10-21/h7-8,14H,6,9-13H2,1-5H3
InChIKeyDNVDBBQNJHFMEC-UHFFFAOYSA-N
MW371.29 g/mol
LogP2.79
Rot. Bonds3

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

1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-oxane]-2-one (PubChem CID 162705662) has the molecular formula C21H30BNO4 and a molecular weight of 371.29 g/mol. Its IUPAC name is 1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-oxane]-2-one.

Molecular Properties

Compound Name1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-oxane]-2-one
PubChem CID162705662
Molecular FormulaC21H30BNO4
Molecular Weight371.29 g/mol
Exact Mass371.23
IUPAC Name1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-oxane]-2-one
SMILESCCCN1C(=O)C2(CCOCC2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C21H30BNO4/c1-6-11-23-17-14-15(22-26-19(2,3)20(4,5)27-22)7-8-16(17)21(18(23)24)9-12-25-13-10-21/h7-8,14H,6,9-13H2,1-5H3
InChIKeyDNVDBBQNJHFMEC-UHFFFAOYSA-N
XLogP2.79
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[2-oxo-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
CID 140849907
1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one
CID 89471908
1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)cyclobutyl]-1'-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 153498512
1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 153498480
1-[3-[ethyl(methyl)amino]cyclobutyl]-3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
CID 174036343
1-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
CID 175038850
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
4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 175593108
1,4,4-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-one
CID 86679132
4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroquinoxalin-2-one
CID 134817294
1-[3-(5-azaspiro[2.4]heptan-5-yl)cyclobutyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 149248292
1-[3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-en-5-yl)cyclobutyl]-1'-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 174036350

Frequently Asked Questions

What is the IUPAC name of 1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-oxane]-2-one?
The IUPAC name of 1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-oxane]-2-one (CID 162705662) is 1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-oxane]-2-one.
What is the SMILES notation for 1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-oxane]-2-one?
The canonical SMILES for 1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-oxane]-2-one is CCCN1C(=O)C2(CCOCC2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-oxane]-2-one?
The InChIKey is DNVDBBQNJHFMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BNO4/c1-6-11-23-17-14-15(22-26-19(2,3)20(4,5)27-22)7-8-16(17)21(18(23)24)9-12-25-13-10-21/h7-8,14H,6,9-13H2,1-5H3.
What are the key properties of 1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-oxane]-2-one?
1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-oxane]-2-one has a molecular weight of 371.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-oxane]-2-one is sourced from PubChem (CID 162705662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).