(2S)-2,3-dimethyl-1-[(2S)-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

C28H37BN2O3 — CID 157452908

About (2S)-2,3-dimethyl-1-[(2S)-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)-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 157452908) has the molecular formula C28H37BN2O3 and a molecular weight of 460.43 g/mol. Its IUPAC name is (2S)-2,3-dimethyl-1-[(2S)-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)-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: 157452908
• Molecular Formula: C28H37BN2O3
• Molecular Weight: 460.43 g/mol
• Exact Mass: 460.29
• IUPAC Name: (2S)-2,3-dimethyl-1-[(2S)-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)N1CCC[C@H]1C1=Nc2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2C1
• InChI: InChI=1S/C28H37BN2O3/c1-17(2)18(3)26(32)31-14-8-9-25(31)24-16-22-21-12-11-20(15-19(21)10-13-23(22)30-24)29-33-27(4,5)28(6,7)34-29/h10-13,15,17-18,25H,8-9,14,16H2,1-7H3/t18-,25-/m0/s1
• InChIKey: QVXOMRHZTOELRY-BVZFJXPGSA-N
• XLogP: 5.05
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.43
LogP ≤ 5	5.05
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)-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)-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 157452908) is (2S)-2,3-dimethyl-1-[(2S)-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)-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)-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)N1CCC[C@H]1C1=Nc2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2C1.

What is the InChIKey of (2S)-2,3-dimethyl-1-[(2S)-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 QVXOMRHZTOELRY-BVZFJXPGSA-N. The full InChI is InChI=1S/C28H37BN2O3/c1-17(2)18(3)26(32)31-14-8-9-25(31)24-16-22-21-12-11-20(15-19(21)10-13-23(22)30-24)29-33-27(4,5)28(6,7)34-29/h10-13,15,17-18,25H,8-9,14,16H2,1-7H3/t18-,25-/m0/s1.

What are the key properties of (2S)-2,3-dimethyl-1-[(2S)-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)-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 460.43 g/mol, XLogP of 5.05, 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)-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 157452908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).