1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone

C20H27BN2O3 — CID 157426072

IUPAC1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1
InChIInChI=1S/C20H27BN2O3/c1-13(24)23-10-6-7-18(23)17-12-14-11-15(8-9-16(14)22-17)21-25-19(2,3)20(4,5)26-21/h8-9,11,18H,6-7,10,12H2,1-5H3/t18-/m0/s1
InChIKeyTUIRFQDFWWBGTJ-SFHVURJKSA-N
MW354.26 g/mol
LogP2.63
Rot. Bonds2

About 1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 157426072) has the molecular formula C20H27BN2O3 and a molecular weight of 354.26 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID157426072
Molecular FormulaC20H27BN2O3
Molecular Weight354.26 g/mol
Exact Mass354.21
IUPAC Name1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1
InChIInChI=1S/C20H27BN2O3/c1-13(24)23-10-6-7-18(23)17-12-14-11-15(8-9-16(14)22-17)21-25-19(2,3)20(4,5)26-21/h8-9,11,18H,6-7,10,12H2,1-5H3/t18-/m0/s1
InChIKeyTUIRFQDFWWBGTJ-SFHVURJKSA-N
XLogP2.63
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2H-indol-1-yl]ethanone
CID 171112158
1-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-YL)indolin-1-YL)ethanone
CID 16750378
1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-YL)indolin-1-YL)ethanone
CID 16750511
1-[3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indol-1-yl]ethanone
CID 21865149
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
1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]ethanone
CID 58433067
1-[2-(4-ethyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]ethanone
CID 58433092
1-[2-(4-butyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]ethanone
CID 58433101
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
1-[2-(3H-indol-2-ylmethyl)piperidin-1-yl]ethanone
CID 59857324

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone (CID 157426072) is 1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.
What is the InChIKey of 1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is TUIRFQDFWWBGTJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27BN2O3/c1-13(24)23-10-6-7-18(23)17-12-14-11-15(8-9-16(14)22-17)21-25-19(2,3)20(4,5)26-21/h8-9,11,18H,6-7,10,12H2,1-5H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 354.26 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 157426072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).