tert-butyl 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C37H39FN6O3 — CID 176905581

About tert-butyl 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

tert-butyl 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 176905581) has the molecular formula C37H39FN6O3 and a molecular weight of 634.76 g/mol. Its IUPAC name is tert-butyl 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 176905581
• Molecular Formula: C37H39FN6O3
• Molecular Weight: 634.76 g/mol
• Exact Mass: 634.31
• IUPAC Name: tert-butyl 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: CC(C)(C)OC(=O)c1ccc2nc(CN3CCN(c4ccc5ccn(Cc6ccc(C#N)cc6F)c5c4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C37H39FN6O3/c1-37(2,3)47-36(45)27-7-9-32-34(19-27)44(23-30-11-17-46-30)35(40-32)24-41-13-15-42(16-14-41)29-8-6-26-10-12-43(33(26)20-29)22-28-5-4-25(21-39)18-31(28)38/h4-10,12,18-20,30H,11,13-17,22-24H2,1-3H3/t30-/m0/s1
• InChIKey: DCYVEWYFYSFFAQ-PMERELPUSA-N
• XLogP: 6.12
• TPSA: 88.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of tert-butyl 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 176905581) is tert-butyl 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is CC(C)(C)OC(=O)c1ccc2nc(CN3CCN(c4ccc5ccn(Cc6ccc(C#N)cc6F)c5c4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of tert-butyl 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is DCYVEWYFYSFFAQ-PMERELPUSA-N. The full InChI is InChI=1S/C37H39FN6O3/c1-37(2,3)47-36(45)27-7-9-32-34(19-27)44(23-30-11-17-46-30)35(40-32)24-41-13-15-42(16-14-41)29-8-6-26-10-12-43(33(26)20-29)22-28-5-4-25(21-39)18-31(28)38/h4-10,12,18-20,30H,11,13-17,22-24H2,1-3H3/t30-/m0/s1.

What are the key properties of tert-butyl 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

tert-butyl 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 634.76 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 176905581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).