tert-butyl 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate

C29H37BClFN2O5 — CID 174090096

About tert-butyl 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate

tert-butyl 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate (PubChem CID 174090096) has the molecular formula C29H37BClFN2O5 and a molecular weight of 558.89 g/mol. Its IUPAC name is tert-butyl 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate
• PubChem CID: 174090096
• Molecular Formula: C29H37BClFN2O5
• Molecular Weight: 558.89 g/mol
• Exact Mass: 558.25
• IUPAC Name: tert-butyl 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate
• SMILES: COc1cccc(C23Cc4c(cc(F)c(Cl)c4B4OC(C)(C)C(C)(C)O4)N2CCN(C(=O)OC(C)(C)C)C3)c1
• InChI: InChI=1S/C29H37BClFN2O5/c1-26(2,3)37-25(35)33-12-13-34-22-15-21(32)24(31)23(30-38-27(4,5)28(6,7)39-30)20(22)16-29(34,17-33)18-10-9-11-19(14-18)36-8/h9-11,14-15H,12-13,16-17H2,1-8H3
• InChIKey: LRQNLXKNDQDVHV-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 60.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.89
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate?

The IUPAC name of tert-butyl 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate (CID 174090096) is tert-butyl 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate.

What is the SMILES notation for tert-butyl 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate?

The canonical SMILES for tert-butyl 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate is COc1cccc(C23Cc4c(cc(F)c(Cl)c4B4OC(C)(C)C(C)(C)O4)N2CCN(C(=O)OC(C)(C)C)C3)c1.

What is the InChIKey of tert-butyl 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate?

The InChIKey is LRQNLXKNDQDVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BClFN2O5/c1-26(2,3)37-25(35)33-12-13-34-22-15-21(32)24(31)23(30-38-27(4,5)28(6,7)39-30)20(22)16-29(34,17-33)18-10-9-11-19(14-18)36-8/h9-11,14-15H,12-13,16-17H2,1-8H3.

What are the key properties of tert-butyl 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate?

tert-butyl 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate has a molecular weight of 558.89 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate is sourced from PubChem (CID 174090096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).