(2S)-2,3-dimethyl-1-[(2S,4S)-4-methyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-1-one

C29H39BN2O3 — CID 158548155

About (2S)-2,3-dimethyl-1-[(2S,4S)-4-methyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-1-one

(2S)-2,3-dimethyl-1-[(2S,4S)-4-methyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 158548155) has the molecular formula C29H39BN2O3 and a molecular weight of 474.45 g/mol. Its IUPAC name is (2S)-2,3-dimethyl-1-[(2S,4S)-4-methyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: (2S)-2,3-dimethyl-1-[(2S,4S)-4-methyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 158548155
• Molecular Formula: C29H39BN2O3
• Molecular Weight: 474.45 g/mol
• Exact Mass: 474.31
• IUPAC Name: (2S)-2,3-dimethyl-1-[(2S,4S)-4-methyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-1-one
• SMILES: CC(C)[C@H](C)C(=O)N1C[C@@H](C)C[C@H]1C1=Nc2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2C1
• InChI: InChI=1S/C29H39BN2O3/c1-17(2)19(4)27(33)32-16-18(3)13-26(32)25-15-23-22-11-10-21(14-20(22)9-12-24(23)31-25)30-34-28(5,6)29(7,8)35-30/h9-12,14,17-19,26H,13,15-16H2,1-8H3/t18-,19-,26-/m0/s1
• InChIKey: RLBBRWTZORRPIS-DGUDUIIESA-N
• XLogP: 5.30
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.45
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dimethyl-1-[(2S,4S)-4-methyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-1-one?

The IUPAC name of (2S)-2,3-dimethyl-1-[(2S,4S)-4-methyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-1-one (CID 158548155) is (2S)-2,3-dimethyl-1-[(2S,4S)-4-methyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for (2S)-2,3-dimethyl-1-[(2S,4S)-4-methyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-1-one?

The canonical SMILES for (2S)-2,3-dimethyl-1-[(2S,4S)-4-methyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-1-one is CC(C)[C@H](C)C(=O)N1C[C@@H](C)C[C@H]1C1=Nc2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2C1.

What is the InChIKey of (2S)-2,3-dimethyl-1-[(2S,4S)-4-methyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-1-one?

The InChIKey is RLBBRWTZORRPIS-DGUDUIIESA-N. The full InChI is InChI=1S/C29H39BN2O3/c1-17(2)19(4)27(33)32-16-18(3)13-26(32)25-15-23-22-11-10-21(14-20(22)9-12-24(23)31-25)30-34-28(5,6)29(7,8)35-30/h9-12,14,17-19,26H,13,15-16H2,1-8H3/t18-,19-,26-/m0/s1.

What are the key properties of (2S)-2,3-dimethyl-1-[(2S,4S)-4-methyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-1-one?

(2S)-2,3-dimethyl-1-[(2S,4S)-4-methyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 474.45 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,3-dimethyl-1-[(2S,4S)-4-methyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 158548155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).