3,3-dimethyl-1-[(1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one

C26H37BN2O3 — CID 158229584

IUPAC3,3-dimethyl-1-[(1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1
InChIInChI=1S/C26H37BN2O3/c1-24(2,3)15-22(30)29-19-10-8-16(13-19)23(29)21-14-17-12-18(9-11-20(17)28-21)27-31-25(4,5)26(6,7)32-27/h9,11-12,16,19,23H,8,10,13-15H2,1-7H3/t16-,19+,23-/m0/s1
InChIKeyFAHTZCCOKXPIOG-QUZZAMIASA-N
MW436.41 g/mol
LogP4.43
Rot. Bonds3

About 3,3-dimethyl-1-[(1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one

3,3-dimethyl-1-[(1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one (PubChem CID 158229584) has the molecular formula C26H37BN2O3 and a molecular weight of 436.41 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one
PubChem CID158229584
Molecular FormulaC26H37BN2O3
Molecular Weight436.41 g/mol
Exact Mass436.29
IUPAC Name3,3-dimethyl-1-[(1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1
InChIInChI=1S/C26H37BN2O3/c1-24(2,3)15-22(30)29-19-10-8-16(13-19)23(29)21-14-17-12-18(9-11-20(17)28-21)27-31-25(4,5)26(6,7)32-27/h9,11-12,16,19,23H,8,10,13-15H2,1-7H3/t16-,19+,23-/m0/s1
InChIKeyFAHTZCCOKXPIOG-QUZZAMIASA-N
XLogP4.43
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-1-[(1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one with MolForge

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Related Compounds

tert-butyl (2S,4S)-4-fluoro-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 157256603
tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58315987
tert-butyl (1R,3S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498699
tert-butyl (1R,3S,4R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 58545512
tert-butyl (1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 91366371
tert-butyl (1R,3S,4S)-3-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 148085191
tert-butyl (2S,3aS,7aS)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 157866594
tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 157923726
methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
CID 158838568
CID 173686436
CID 173686436
tert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 76818814
2,4-Dimethyl-1-(2-methylspiro[indole-3,4'-piperidine]-1'-yl)pent-4-en-1-one
CID 126834318

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[(1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one (CID 158229584) is 3,3-dimethyl-1-[(1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[(1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[(1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one is CC(C)(C)CC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.
What is the InChIKey of 3,3-dimethyl-1-[(1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one?
The InChIKey is FAHTZCCOKXPIOG-QUZZAMIASA-N. The full InChI is InChI=1S/C26H37BN2O3/c1-24(2,3)15-22(30)29-19-10-8-16(13-19)23(29)21-14-17-12-18(9-11-20(17)28-21)27-31-25(4,5)26(6,7)32-27/h9,11-12,16,19,23H,8,10,13-15H2,1-7H3/t16-,19+,23-/m0/s1.
What are the key properties of 3,3-dimethyl-1-[(1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one?
3,3-dimethyl-1-[(1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one has a molecular weight of 436.41 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one is sourced from PubChem (CID 158229584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).