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

C39H35N5O3 — CID 127033249

IUPACethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1cn2c(c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc3ccccc32)c1-c1ccccc1
InChIInChI=1S/C39H35N5O3/c1-2-47-38(45)30-25-43-33-14-8-6-12-31(33)40-36(37(43)35(30)27-10-4-3-5-11-27)28-18-16-26(17-19-28)24-42-22-20-29(21-23-42)44-34-15-9-7-13-32(34)41-39(44)46/h3-19,25,29H,2,20-24H2,1H3,(H,41,46)
InChIKeyKVXOCPCNJJREEC-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]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate

ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate (PubChem CID 127033249) 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]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate
PubChem CID127033249
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]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1cn2c(c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc3ccccc32)c1-c1ccccc1
InChIInChI=1S/C39H35N5O3/c1-2-47-38(45)30-25-43-33-14-8-6-12-31(33)40-36(37(43)35(30)27-10-4-3-5-11-27)28-18-16-26(17-19-28)24-42-22-20-29(21-23-42)44-34-15-9-7-13-32(34)41-39(44)46/h3-19,25,29H,2,20-24H2,1H3,(H,41,46)
InChIKeyKVXOCPCNJJREEC-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]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate (CID 127033249) is ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate is CCOC(=O)c1cn2c(c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc3ccccc32)c1-c1ccccc1.
What is the InChIKey of ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate?
The InChIKey is KVXOCPCNJJREEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N5O3/c1-2-47-38(45)30-25-43-33-14-8-6-12-31(33)40-36(37(43)35(30)27-10-4-3-5-11-27)28-18-16-26(17-19-28)24-42-22-20-29(21-23-42)44-34-15-9-7-13-32(34)41-39(44)46/h3-19,25,29H,2,20-24H2,1H3,(H,41,46).
What are the key properties of ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate?
ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-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]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 127033249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).