methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate

C33H24F2N4O4 — CID 5276818

IUPACmethyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C33H24F2N4O4/c1-43-33(42)29(15-21-17-36-26-13-11-24(40)16-25(21)26)39-32(41)20-6-12-27-28(14-20)38-31(19-4-9-23(35)10-5-19)30(37-27)18-2-7-22(34)8-3-18/h2-14,16-17,29,36,40H,15H2,1H3,(H,39,41)/t29-/m0/s1
InChIKeyGUQDFFKGXQWZRB-LJAQVGFWSA-N
MW578.58 g/mol
LogP5.94
Rot. Bonds7

About methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate

methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate (PubChem CID 5276818) has the molecular formula C33H24F2N4O4 and a molecular weight of 578.58 g/mol. Its IUPAC name is methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate
PubChem CID5276818
Molecular FormulaC33H24F2N4O4
Molecular Weight578.58 g/mol
Exact Mass578.18
IUPAC Namemethyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C33H24F2N4O4/c1-43-33(42)29(15-21-17-36-26-13-11-24(40)16-25(21)26)39-32(41)20-6-12-27-28(14-20)38-31(19-4-9-23(35)10-5-19)30(37-27)18-2-7-22(34)8-3-18/h2-14,16-17,29,36,40H,15H2,1H3,(H,39,41)/t29-/m0/s1
InChIKeyGUQDFFKGXQWZRB-LJAQVGFWSA-N
XLogP5.94
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate (CID 5276818) is methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate?
The InChIKey is GUQDFFKGXQWZRB-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H24F2N4O4/c1-43-33(42)29(15-21-17-36-26-13-11-24(40)16-25(21)26)39-32(41)20-6-12-27-28(14-20)38-31(19-4-9-23(35)10-5-19)30(37-27)18-2-7-22(34)8-3-18/h2-14,16-17,29,36,40H,15H2,1H3,(H,39,41)/t29-/m0/s1.
What are the key properties of methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate?
methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate has a molecular weight of 578.58 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate is sourced from PubChem (CID 5276818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).