methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate

C28H32BN3O5 — CID 159928364

About methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate

methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate (PubChem CID 159928364) has the molecular formula C28H32BN3O5 and a molecular weight of 501.39 g/mol. Its IUPAC name is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate
• PubChem CID: 159928364
• Molecular Formula: C28H32BN3O5
• Molecular Weight: 501.39 g/mol
• Exact Mass: 501.24
• IUPAC Name: methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CC=C[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1)c1ccccc1
• InChI: InChI=1S/C28H32BN3O5/c1-27(2)28(3,4)37-29(36-27)20-13-14-21-19(16-20)17-22(30-21)23-12-9-15-32(23)25(33)24(31-26(34)35-5)18-10-7-6-8-11-18/h6-14,16,23-24H,15,17H2,1-5H3,(H,31,34)/t23-,24+/m0/s1
• InChIKey: NZHXHLSRFHSASW-BJKOFHAPSA-N
• XLogP: 3.48
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.39
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate (CID 159928364) is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CC=C[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate?

The InChIKey is NZHXHLSRFHSASW-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H32BN3O5/c1-27(2)28(3,4)37-29(36-27)20-13-14-21-19(16-20)17-22(30-21)23-12-9-15-32(23)25(33)24(31-26(34)35-5)18-10-7-6-8-11-18/h6-14,16,23-24H,15,17H2,1-5H3,(H,31,34)/t23-,24+/m0/s1.

What are the key properties of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate?

methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate has a molecular weight of 501.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate is sourced from PubChem (CID 159928364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).