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

C39H35N5O3 — CID 127033258

IUPACethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n2c1c(-c1ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc1)nc1ccccc12
InChIInChI=1S/C39H35N5O3/c1-2-47-38(45)30-24-35(27-10-4-3-5-11-27)44-34-15-9-6-12-31(34)40-36(37(30)44)28-18-16-26(17-19-28)25-42-22-20-29(21-23-42)43-33-14-8-7-13-32(33)41-39(43)46/h3-19,24,29H,2,20-23,25H2,1H3,(H,41,46)
InChIKeyLESNNKZLHFFZAI-UHFFFAOYSA-N
MW621.74 g/mol
LogP7.48
Rot. Bonds7

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

ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate (PubChem CID 127033258) has the molecular formula C39H35N5O3 and a molecular weight of 621.74 g/mol. Its IUPAC name is ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate
PubChem CID127033258
Molecular FormulaC39H35N5O3
Molecular Weight621.74 g/mol
Exact Mass621.27
IUPAC Nameethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n2c1c(-c1ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc1)nc1ccccc12
InChIInChI=1S/C39H35N5O3/c1-2-47-38(45)30-24-35(27-10-4-3-5-11-27)44-34-15-9-6-12-31(34)40-36(37(30)44)28-18-16-26(17-19-28)25-42-22-20-29(21-23-42)43-33-14-8-7-13-32(33)41-39(43)46/h3-19,24,29H,2,20-23,25H2,1H3,(H,41,46)
InChIKeyLESNNKZLHFFZAI-UHFFFAOYSA-N
XLogP7.48
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate?
The IUPAC name of ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate (CID 127033258) is ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n2c1c(-c1ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc1)nc1ccccc12.
What is the InChIKey of ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate?
The InChIKey is LESNNKZLHFFZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N5O3/c1-2-47-38(45)30-24-35(27-10-4-3-5-11-27)44-34-15-9-6-12-31(34)40-36(37(30)44)28-18-16-26(17-19-28)25-42-22-20-29(21-23-42)43-33-14-8-7-13-32(33)41-39(43)46/h3-19,24,29H,2,20-23,25H2,1H3,(H,41,46).
What are the key properties of ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate?
ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate has a molecular weight of 621.74 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 127033258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).