[(3S)-4-[dimethyl(phenyl)silyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] 1-methylindole-2-carboxylate

C28H38BNO4Si — CID 102227944

IUPAC[(3S)-4-[dimethyl(phenyl)silyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] 1-methylindole-2-carboxylate
SMILESCn1c(C(=O)OCC[C@@H](C[Si](C)(C)c2ccccc2)B2OC(C)(C)C(C)(C)O2)cc2ccccc21
InChIInChI=1S/C28H38BNO4Si/c1-27(2)28(3,4)34-29(33-27)22(20-35(6,7)23-14-9-8-10-15-23)17-18-32-26(31)25-19-21-13-11-12-16-24(21)30(25)5/h8-16,19,22H,17-18,20H2,1-7H3/t22-/m0/s1
InChIKeyJPATXYYFMZTBIQ-QFIPXVFZSA-N
MW491.51 g/mol
LogP5.80
Rot. Bonds8

About [(3S)-4-[dimethyl(phenyl)silyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] 1-methylindole-2-carboxylate

[(3S)-4-[dimethyl(phenyl)silyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] 1-methylindole-2-carboxylate (PubChem CID 102227944) has the molecular formula C28H38BNO4Si and a molecular weight of 491.51 g/mol. Its IUPAC name is [(3S)-4-[dimethyl(phenyl)silyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] 1-methylindole-2-carboxylate.

Molecular Properties

Compound Name[(3S)-4-[dimethyl(phenyl)silyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] 1-methylindole-2-carboxylate
PubChem CID102227944
Molecular FormulaC28H38BNO4Si
Molecular Weight491.51 g/mol
Exact Mass491.27
IUPAC Name[(3S)-4-[dimethyl(phenyl)silyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] 1-methylindole-2-carboxylate
SMILESCn1c(C(=O)OCC[C@@H](C[Si](C)(C)c2ccccc2)B2OC(C)(C)C(C)(C)O2)cc2ccccc21
InChIInChI=1S/C28H38BNO4Si/c1-27(2)28(3,4)34-29(33-27)22(20-35(6,7)23-14-9-8-10-15-23)17-18-32-26(31)25-19-21-13-11-12-16-24(21)30(25)5/h8-16,19,22H,17-18,20H2,1-7H3/t22-/m0/s1
InChIKeyJPATXYYFMZTBIQ-QFIPXVFZSA-N
XLogP5.80
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 55.80
H-Bond Donors ≤ 50
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 [(3S)-4-[dimethyl(phenyl)silyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] 1-methylindole-2-carboxylate?
The IUPAC name of [(3S)-4-[dimethyl(phenyl)silyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] 1-methylindole-2-carboxylate (CID 102227944) is [(3S)-4-[dimethyl(phenyl)silyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] 1-methylindole-2-carboxylate.
What is the SMILES notation for [(3S)-4-[dimethyl(phenyl)silyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] 1-methylindole-2-carboxylate?
The canonical SMILES for [(3S)-4-[dimethyl(phenyl)silyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] 1-methylindole-2-carboxylate is Cn1c(C(=O)OCC[C@@H](C[Si](C)(C)c2ccccc2)B2OC(C)(C)C(C)(C)O2)cc2ccccc21.
What is the InChIKey of [(3S)-4-[dimethyl(phenyl)silyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] 1-methylindole-2-carboxylate?
The InChIKey is JPATXYYFMZTBIQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H38BNO4Si/c1-27(2)28(3,4)34-29(33-27)22(20-35(6,7)23-14-9-8-10-15-23)17-18-32-26(31)25-19-21-13-11-12-16-24(21)30(25)5/h8-16,19,22H,17-18,20H2,1-7H3/t22-/m0/s1.
What are the key properties of [(3S)-4-[dimethyl(phenyl)silyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] 1-methylindole-2-carboxylate?
[(3S)-4-[dimethyl(phenyl)silyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] 1-methylindole-2-carboxylate has a molecular weight of 491.51 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[dimethyl(phenyl)silyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] 1-methylindole-2-carboxylate is sourced from PubChem (CID 102227944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).