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

C33H24F2N4O3 — CID 5276821

IUPACmethyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C33H24F2N4O3/c1-42-33(41)29(17-22-18-36-26-5-3-2-4-25(22)26)39-32(40)21-10-15-27-28(16-21)38-31(20-8-13-24(35)14-9-20)30(37-27)19-6-11-23(34)12-7-19/h2-16,18,29,36H,17H2,1H3,(H,39,40)/t29-/m0/s1
InChIKeyPMPVGPJWZINYEA-LJAQVGFWSA-N
MW562.58 g/mol
LogP6.24
Rot. Bonds7

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

methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 5276821) has the molecular formula C33H24F2N4O3 and a molecular weight of 562.58 g/mol. Its IUPAC name is methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID5276821
Molecular FormulaC33H24F2N4O3
Molecular Weight562.58 g/mol
Exact Mass562.18
IUPAC Namemethyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C33H24F2N4O3/c1-42-33(41)29(17-22-18-36-26-5-3-2-4-25(22)26)39-32(40)21-10-15-27-28(16-21)38-31(20-8-13-24(35)14-9-20)30(37-27)19-6-11-23(34)12-7-19/h2-16,18,29,36H,17H2,1H3,(H,39,40)/t29-/m0/s1
InChIKeyPMPVGPJWZINYEA-LJAQVGFWSA-N
XLogP6.24
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

Related Compounds

methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 2451124
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
methyl 2-[[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 77402052
methyl (2R)-2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 2562425
methyl (2R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 7613365
methyl 3-(1H-indol-3-yl)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 42897011
methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 18086563
methyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 71697971
methyl (2R)-2-[[4-fluoro-3-(prop-2-enylsulfamoyl)benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 55938605
methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 11146575

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (CID 5276821) is methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)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-(1H-indol-3-yl)propanoate?
The InChIKey is PMPVGPJWZINYEA-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H24F2N4O3/c1-42-33(41)29(17-22-18-36-26-5-3-2-4-25(22)26)39-32(40)21-10-15-27-28(16-21)38-31(20-8-13-24(35)14-9-20)30(37-27)19-6-11-23(34)12-7-19/h2-16,18,29,36H,17H2,1H3,(H,39,40)/t29-/m0/s1.
What are the key properties of methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 562.58 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 5276821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).