tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate

C28H37BN2O5 — CID 91448988

IUPACtert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C28H37BN2O5/c1-26(2,3)34-25(33)30-22(17-19-11-9-8-10-12-19)24(32)31-16-15-20-18-21(13-14-23(20)31)29-35-27(4,5)28(6,7)36-29/h8-14,18,22H,15-17H2,1-7H3,(H,30,33)/t22-/m0/s1
InChIKeyRREFHPHQPOYFRZ-QFIPXVFZSA-N
MW492.43 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate (PubChem CID 91448988) has the molecular formula C28H37BN2O5 and a molecular weight of 492.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate
PubChem CID91448988
Molecular FormulaC28H37BN2O5
Molecular Weight492.43 g/mol
Exact Mass492.28
IUPAC Nametert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C28H37BN2O5/c1-26(2,3)34-25(33)30-22(17-19-11-9-8-10-12-19)24(32)31-16-15-20-18-21(13-14-23(20)31)29-35-27(4,5)28(6,7)36-29/h8-14,18,22H,15-17H2,1-7H3,(H,30,33)/t22-/m0/s1
InChIKeyRREFHPHQPOYFRZ-QFIPXVFZSA-N
XLogP4.01
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate (CID 91448988) is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate?
The InChIKey is RREFHPHQPOYFRZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H37BN2O5/c1-26(2,3)34-25(33)30-22(17-19-11-9-8-10-12-19)24(32)31-16-15-20-18-21(13-14-23(20)31)29-35-27(4,5)28(6,7)36-29/h8-14,18,22H,15-17H2,1-7H3,(H,30,33)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate has a molecular weight of 492.43 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 91448988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).