1-[3-[ethyl(methyl)amino]cyclobutyl]-3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one

C23H35BN2O3 — CID 174036343

IUPAC1-[3-[ethyl(methyl)amino]cyclobutyl]-3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
SMILESCCN(C)C1CC(N2C(=O)C(C)(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)C1
InChIInChI=1S/C23H35BN2O3/c1-9-25(8)16-13-17(14-16)26-19-12-15(10-11-18(19)21(2,3)20(26)27)24-28-22(4,5)23(6,7)29-24/h10-12,16-17H,9,13-14H2,1-8H3
InChIKeyBHSMGCGUISZTSN-UHFFFAOYSA-N
MW398.36 g/mol
LogP3.09
Rot. Bonds4

About 1-[3-[ethyl(methyl)amino]cyclobutyl]-3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one

1-[3-[ethyl(methyl)amino]cyclobutyl]-3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one (PubChem CID 174036343) has the molecular formula C23H35BN2O3 and a molecular weight of 398.36 g/mol. Its IUPAC name is 1-[3-[ethyl(methyl)amino]cyclobutyl]-3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one.

Molecular Properties

Compound Name1-[3-[ethyl(methyl)amino]cyclobutyl]-3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
PubChem CID174036343
Molecular FormulaC23H35BN2O3
Molecular Weight398.36 g/mol
Exact Mass398.27
IUPAC Name1-[3-[ethyl(methyl)amino]cyclobutyl]-3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
SMILESCCN(C)C1CC(N2C(=O)C(C)(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)C1
InChIInChI=1S/C23H35BN2O3/c1-9-25(8)16-13-17(14-16)26-19-12-15(10-11-18(19)21(2,3)20(26)27)24-28-22(4,5)23(6,7)29-24/h10-12,16-17H,9,13-14H2,1-8H3
InChIKeyBHSMGCGUISZTSN-UHFFFAOYSA-N
XLogP3.09
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.09
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

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-[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-(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-(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-(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
6-bromo-4-chloro-3-propan-2-ylimidazo[4,5-c]pyridine;6-(4-chloro-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl)-3,3-dimethyl-1-(3-piperidin-1-ylcyclobutyl)indol-2-one;3,3-dimethyl-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
CID 159270933
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
1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-oxane]-2-one
CID 162705662
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
1-cyclopropyl-3,3-dimethyl-2-oxoindole-6-carboxamide
CID 125482166
tert-butyl 1-[3-(5-azaspiro[2.5]octan-5-yl)cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate
CID 149113192
6-amino-1-cyclopropyl-3,3-dimethylindol-2-one
CID 118415185

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethyl(methyl)amino]cyclobutyl]-3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one?
The IUPAC name of 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) is 1-[3-[ethyl(methyl)amino]cyclobutyl]-3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one.
What is the SMILES notation for 1-[3-[ethyl(methyl)amino]cyclobutyl]-3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one?
The canonical SMILES for 1-[3-[ethyl(methyl)amino]cyclobutyl]-3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one is CCN(C)C1CC(N2C(=O)C(C)(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)C1.
What is the InChIKey of 1-[3-[ethyl(methyl)amino]cyclobutyl]-3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one?
The InChIKey is BHSMGCGUISZTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BN2O3/c1-9-25(8)16-13-17(14-16)26-19-12-15(10-11-18(19)21(2,3)20(26)27)24-28-22(4,5)23(6,7)29-24/h10-12,16-17H,9,13-14H2,1-8H3.
What are the key properties of 1-[3-[ethyl(methyl)amino]cyclobutyl]-3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one?
1-[3-[ethyl(methyl)amino]cyclobutyl]-3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one has a molecular weight of 398.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethyl(methyl)amino]cyclobutyl]-3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one is sourced from PubChem (CID 174036343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).