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

C39H34FN5O2 — CID 127033534

IUPACethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n2c1c(-c1ccc(CN3CCC(c4nc5ccc(F)cc5[nH]4)CC3)cc1)nc1ccccc12
InChIInChI=1S/C39H34FN5O2/c1-2-47-39(46)30-23-35(26-8-4-3-5-9-26)45-34-11-7-6-10-32(34)41-36(37(30)45)27-14-12-25(13-15-27)24-44-20-18-28(19-21-44)38-42-31-17-16-29(40)22-33(31)43-38/h3-17,22-23,28H,2,18-21,24H2,1H3,(H,42,43)
InChIKeyDSQXYDMVGJDQRY-UHFFFAOYSA-N
MW623.73 g/mol
LogP8.39
Rot. Bonds7

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

ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate (PubChem CID 127033534) 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]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate
PubChem CID127033534
Molecular FormulaC39H34FN5O2
Molecular Weight623.73 g/mol
Exact Mass623.27
IUPAC Nameethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n2c1c(-c1ccc(CN3CCC(c4nc5ccc(F)cc5[nH]4)CC3)cc1)nc1ccccc12
InChIInChI=1S/C39H34FN5O2/c1-2-47-39(46)30-23-35(26-8-4-3-5-9-26)45-34-11-7-6-10-32(34)41-36(37(30)45)27-14-12-25(13-15-27)24-44-20-18-28(19-21-44)38-42-31-17-16-29(40)22-33(31)43-38/h3-17,22-23,28H,2,18-21,24H2,1H3,(H,42,43)
InChIKeyDSQXYDMVGJDQRY-UHFFFAOYSA-N
XLogP8.39
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate?
The IUPAC name of ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate (CID 127033534) is ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n2c1c(-c1ccc(CN3CCC(c4nc5ccc(F)cc5[nH]4)CC3)cc1)nc1ccccc12.
What is the InChIKey of ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate?
The InChIKey is DSQXYDMVGJDQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34FN5O2/c1-2-47-39(46)30-23-35(26-8-4-3-5-9-26)45-34-11-7-6-10-32(34)41-36(37(30)45)27-14-12-25(13-15-27)24-44-20-18-28(19-21-44)38-42-31-17-16-29(40)22-33(31)43-38/h3-17,22-23,28H,2,18-21,24H2,1H3,(H,42,43).
What are the key properties of ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate?
ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-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]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 127033534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).