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

C32H22F2N4O3 — CID 5276820

IUPAC(2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C32H22F2N4O3/c33-22-10-5-18(6-11-22)29-30(19-7-12-23(34)13-8-19)37-27-15-20(9-14-26(27)36-29)31(39)38-28(32(40)41)16-21-17-35-25-4-2-1-3-24(21)25/h1-15,17,28,35H,16H2,(H,38,39)(H,40,41)/t28-/m0/s1
InChIKeyRDJIRKHOSXHZQQ-NDEPHWFRSA-N
MW548.55 g/mol
LogP6.15
Rot. Bonds7

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

(2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 5276820) has the molecular formula C32H22F2N4O3 and a molecular weight of 548.55 g/mol. Its IUPAC name is (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID5276820
Molecular FormulaC32H22F2N4O3
Molecular Weight548.55 g/mol
Exact Mass548.17
IUPAC Name(2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C32H22F2N4O3/c33-22-10-5-18(6-11-22)29-30(19-7-12-23(34)13-8-19)37-27-15-20(9-14-26(27)36-29)31(39)38-28(32(40)41)16-21-17-35-25-4-2-1-3-24(21)25/h1-15,17,28,35H,16H2,(H,38,39)(H,40,41)/t28-/m0/s1
InChIKeyRDJIRKHOSXHZQQ-NDEPHWFRSA-N
XLogP6.15
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 5276820) is (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2ccccc12)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-(1H-indol-3-yl)propanoic acid?
The InChIKey is RDJIRKHOSXHZQQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H22F2N4O3/c33-22-10-5-18(6-11-22)29-30(19-7-12-23(34)13-8-19)37-27-15-20(9-14-26(27)36-29)31(39)38-28(32(40)41)16-21-17-35-25-4-2-1-3-24(21)25/h1-15,17,28,35H,16H2,(H,38,39)(H,40,41)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 548.55 g/mol, XLogP of 6.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 5276820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).