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

C32H22F2N4O4 — CID 5276817

IUPAC(2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C32H22F2N4O4/c33-21-6-1-17(2-7-21)29-30(18-3-8-22(34)9-4-18)37-27-13-19(5-11-26(27)36-29)31(40)38-28(32(41)42)14-20-16-35-25-12-10-23(39)15-24(20)25/h1-13,15-16,28,35,39H,14H2,(H,38,40)(H,41,42)/t28-/m0/s1
InChIKeyNUMCNEHKYPZAJI-NDEPHWFRSA-N
MW564.55 g/mol
LogP5.85
Rot. Bonds7

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

(2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 5276817) has the molecular formula C32H22F2N4O4 and a molecular weight of 564.55 g/mol. Its IUPAC name is (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID5276817
Molecular FormulaC32H22F2N4O4
Molecular Weight564.55 g/mol
Exact Mass564.16
IUPAC Name(2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C32H22F2N4O4/c33-21-6-1-17(2-7-21)29-30(18-3-8-22(34)9-4-18)37-27-13-19(5-11-26(27)36-29)31(40)38-28(32(41)42)14-20-16-35-25-12-10-23(39)15-24(20)25/h1-13,15-16,28,35,39H,14H2,(H,38,40)(H,41,42)/t28-/m0/s1
InChIKeyNUMCNEHKYPZAJI-NDEPHWFRSA-N
XLogP5.85
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 5276817) is (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is NUMCNEHKYPZAJI-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H22F2N4O4/c33-21-6-1-17(2-7-21)29-30(18-3-8-22(34)9-4-18)37-27-13-19(5-11-26(27)36-29)31(40)38-28(32(41)42)14-20-16-35-25-12-10-23(39)15-24(20)25/h1-13,15-16,28,35,39H,14H2,(H,38,40)(H,41,42)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
(2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 564.55 g/mol, XLogP of 5.85, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 5276817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).