ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate

C39H34FN5O2 — CID 127033250

About ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate

ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate (PubChem CID 127033250) has the molecular formula C39H34FN5O2 and a molecular weight of 623.73 g/mol. Its IUPAC name is ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate
• PubChem CID: 127033250
• Molecular Formula: C39H34FN5O2
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.27
• IUPAC Name: ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate
• SMILES: CCOC(=O)c1cn2c(c(-c3ccc(CN4CCC(c5nc6ccc(F)cc6[nH]5)CC4)cc3)nc3ccccc32)c1-c1ccccc1
• InChI: InChI=1S/C39H34FN5O2/c1-2-47-39(46)30-24-45-34-11-7-6-10-32(34)41-36(37(45)35(30)26-8-4-3-5-9-26)27-14-12-25(13-15-27)23-44-20-18-28(19-21-44)38-42-31-17-16-29(40)22-33(31)43-38/h3-17,22,24,28H,2,18-21,23H2,1H3,(H,42,43)
• InChIKey: LXVYUHJXPQZIFC-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate?

The IUPAC name of ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate (CID 127033250) is ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate.

What is the SMILES notation for ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate?

The canonical SMILES for ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate is CCOC(=O)c1cn2c(c(-c3ccc(CN4CCC(c5nc6ccc(F)cc6[nH]5)CC4)cc3)nc3ccccc32)c1-c1ccccc1.

What is the InChIKey of ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate?

The InChIKey is LXVYUHJXPQZIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34FN5O2/c1-2-47-39(46)30-24-45-34-11-7-6-10-32(34)41-36(37(45)35(30)26-8-4-3-5-9-26)27-14-12-25(13-15-27)23-44-20-18-28(19-21-44)38-42-31-17-16-29(40)22-33(31)43-38/h3-17,22,24,28H,2,18-21,23H2,1H3,(H,42,43).

What are the key properties of ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate?

ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate has a molecular weight of 623.73 g/mol, XLogP of 8.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 127033250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).