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

C33H30FN5O2 — CID 46209516

IUPACethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccc(CN4CCC(c5nc6ccc(F)cc6[nH]5)CC4)cc3)nc3ccccc3n2c1
InChIInChI=1S/C33H30FN5O2/c1-2-41-33(40)24-17-30-31(35-27-5-3-4-6-29(27)39(30)20-24)22-9-7-21(8-10-22)19-38-15-13-23(14-16-38)32-36-26-12-11-25(34)18-28(26)37-32/h3-12,17-18,20,23H,2,13-16,19H2,1H3,(H,36,37)
InChIKeyNTXWGNIJHGIYNA-UHFFFAOYSA-N
MW547.63 g/mol
LogP6.73
Rot. Bonds6

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

ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate (PubChem CID 46209516) has the molecular formula C33H30FN5O2 and a molecular weight of 547.63 g/mol. Its IUPAC name is ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate
PubChem CID46209516
Molecular FormulaC33H30FN5O2
Molecular Weight547.63 g/mol
Exact Mass547.24
IUPAC Nameethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccc(CN4CCC(c5nc6ccc(F)cc6[nH]5)CC4)cc3)nc3ccccc3n2c1
InChIInChI=1S/C33H30FN5O2/c1-2-41-33(40)24-17-30-31(35-27-5-3-4-6-29(27)39(30)20-24)22-9-7-21(8-10-22)19-38-15-13-23(14-16-38)32-36-26-12-11-25(34)18-28(26)37-32/h3-12,17-18,20,23H,2,13-16,19H2,1H3,(H,36,37)
InChIKeyNTXWGNIJHGIYNA-UHFFFAOYSA-N
XLogP6.73
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 56.73
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]pyrrolo[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]pyrrolo[1,2-a]quinoxaline-2-carboxylate (CID 46209516) is ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[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]pyrrolo[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]pyrrolo[1,2-a]quinoxaline-2-carboxylate is CCOC(=O)c1cc2c(-c3ccc(CN4CCC(c5nc6ccc(F)cc6[nH]5)CC4)cc3)nc3ccccc3n2c1.
What is the InChIKey of ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate?
The InChIKey is NTXWGNIJHGIYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O2/c1-2-41-33(40)24-17-30-31(35-27-5-3-4-6-29(27)39(30)20-24)22-9-7-21(8-10-22)19-38-15-13-23(14-16-38)32-36-26-12-11-25(34)18-28(26)37-32/h3-12,17-18,20,23H,2,13-16,19H2,1H3,(H,36,37).
What are the key properties of ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate?
ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate has a molecular weight of 547.63 g/mol, XLogP of 6.73, 6 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]pyrrolo[1,2-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 46209516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).