methyl (2S)-3-(1H-indol-3-yl)-2-[[5-(4-nitrophenyl)pyridine-2-carbonyl]amino]propanoate

C24H20N4O5 — CID 163707610

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-[[5-(4-nitrophenyl)pyridine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C24H20N4O5/c1-33-24(30)22(12-17-14-25-20-5-3-2-4-19(17)20)27-23(29)21-11-8-16(13-26-21)15-6-9-18(10-7-15)28(31)32/h2-11,13-14,22,25H,12H2,1H3,(H,27,29)/t22-/m0/s1
InChIKeyKGKXGBNHOVIKEE-QFIPXVFZSA-N
MW444.45 g/mol
LogP3.65
Rot. Bonds7

About methyl (2S)-3-(1H-indol-3-yl)-2-[[5-(4-nitrophenyl)pyridine-2-carbonyl]amino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[[5-(4-nitrophenyl)pyridine-2-carbonyl]amino]propanoate (PubChem CID 163707610) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[[5-(4-nitrophenyl)pyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-[[5-(4-nitrophenyl)pyridine-2-carbonyl]amino]propanoate
PubChem CID163707610
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-[[5-(4-nitrophenyl)pyridine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C24H20N4O5/c1-33-24(30)22(12-17-14-25-20-5-3-2-4-19(17)20)27-23(29)21-11-8-16(13-26-21)15-6-9-18(10-7-15)28(31)32/h2-11,13-14,22,25H,12H2,1H3,(H,27,29)/t22-/m0/s1
InChIKeyKGKXGBNHOVIKEE-QFIPXVFZSA-N
XLogP3.65
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-3-(1H-indol-3-yl)-2-[[5-(4-nitrophenyl)pyridine-2-carbonyl]amino]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 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
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)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 18086563
methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 2451124
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
ethyl (2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 7033511
ethyl 3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 3674807
N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide
CID 2827451
methyl 2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 75130384

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[5-(4-nitrophenyl)pyridine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[5-(4-nitrophenyl)pyridine-2-carbonyl]amino]propanoate (CID 163707610) is methyl (2S)-3-(1H-indol-3-yl)-2-[[5-(4-nitrophenyl)pyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[[5-(4-nitrophenyl)pyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[[5-(4-nitrophenyl)pyridine-2-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[[5-(4-nitrophenyl)pyridine-2-carbonyl]amino]propanoate?
The InChIKey is KGKXGBNHOVIKEE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-33-24(30)22(12-17-14-25-20-5-3-2-4-19(17)20)27-23(29)21-11-8-16(13-26-21)15-6-9-18(10-7-15)28(31)32/h2-11,13-14,22,25H,12H2,1H3,(H,27,29)/t22-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[[5-(4-nitrophenyl)pyridine-2-carbonyl]amino]propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-[[5-(4-nitrophenyl)pyridine-2-carbonyl]amino]propanoate has a molecular weight of 444.45 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-[[5-(4-nitrophenyl)pyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 163707610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).