methyl 2-[[9-[(4-cyano-2-fluorophenyl)methoxy]-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C33H32FN5O4 — CID 167438482

About methyl 2-[[9-[(4-cyano-2-fluorophenyl)methoxy]-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[9-[(4-cyano-2-fluorophenyl)methoxy]-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 167438482) has the molecular formula C33H32FN5O4 and a molecular weight of 581.65 g/mol. Its IUPAC name is methyl 2-[[9-[(4-cyano-2-fluorophenyl)methoxy]-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[9-[(4-cyano-2-fluorophenyl)methoxy]-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 167438482
• Molecular Formula: C33H32FN5O4
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.24
• IUPAC Name: methyl 2-[[9-[(4-cyano-2-fluorophenyl)methoxy]-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCN4c5cccc(OCc6ccc(C#N)cc6F)c5CC4C3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C33H32FN5O4/c1-41-33(40)22-7-8-28-30(14-22)39(18-25-9-12-42-25)32(36-28)19-37-10-11-38-24(17-37)15-26-29(38)3-2-4-31(26)43-20-23-6-5-21(16-35)13-27(23)34/h2-8,13-14,24-25H,9-12,15,17-20H2,1H3/t24?,25-/m0/s1
• InChIKey: XFGUVGXJFPLVAI-BBMPLOMVSA-N
• XLogP: 4.45
• TPSA: 92.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[9-[(4-cyano-2-fluorophenyl)methoxy]-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[9-[(4-cyano-2-fluorophenyl)methoxy]-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 167438482) is methyl 2-[[9-[(4-cyano-2-fluorophenyl)methoxy]-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[9-[(4-cyano-2-fluorophenyl)methoxy]-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[9-[(4-cyano-2-fluorophenyl)methoxy]-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCN4c5cccc(OCc6ccc(C#N)cc6F)c5CC4C3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of methyl 2-[[9-[(4-cyano-2-fluorophenyl)methoxy]-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is XFGUVGXJFPLVAI-BBMPLOMVSA-N. The full InChI is InChI=1S/C33H32FN5O4/c1-41-33(40)22-7-8-28-30(14-22)39(18-25-9-12-42-25)32(36-28)19-37-10-11-38-24(17-37)15-26-29(38)3-2-4-31(26)43-20-23-6-5-21(16-35)13-27(23)34/h2-8,13-14,24-25H,9-12,15,17-20H2,1H3/t24?,25-/m0/s1.

What are the key properties of methyl 2-[[9-[(4-cyano-2-fluorophenyl)methoxy]-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[[9-[(4-cyano-2-fluorophenyl)methoxy]-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 581.65 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[9-[(4-cyano-2-fluorophenyl)methoxy]-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 167438482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).