butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate

C21H22N4O6 — CID 6427020

IUPACbutyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate
SMILESCCCCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O6/c1-2-3-10-31-21(26)19(11-14-13-22-17-7-5-4-6-16(14)17)23-18-9-8-15(24(27)28)12-20(18)25(29)30/h4-9,12-13,19,22-23H,2-3,10-11H2,1H3/t19-/m1/s1
InChIKeyFOLAZZPMGGTUJX-LJQANCHMSA-N
MW426.43 g/mol
LogP4.35
Rot. Bonds10

About butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate

butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate (PubChem CID 6427020) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namebutyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate
PubChem CID6427020
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Namebutyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate
SMILESCCCCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O6/c1-2-3-10-31-21(26)19(11-14-13-22-17-7-5-4-6-16(14)17)23-18-9-8-15(24(27)28)12-20(18)25(29)30/h4-9,12-13,19,22-23H,2-3,10-11H2,1H3/t19-/m1/s1
InChIKeyFOLAZZPMGGTUJX-LJQANCHMSA-N
XLogP4.35
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl (2R)-2-(2,4-dinitroanilino)-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

2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate
CID 45049886
2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid
CID 15251690
3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride
CID 75063403
[2-(dimethylamino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoate
CID 4566238
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
(2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 7062840
(E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine
CID 15473987
butyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate
CID 5244631
ethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 600253
butyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 22216507
hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 11601701
octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 91979300

Frequently Asked Questions

What is the IUPAC name of butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate (CID 6427020) is butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate is CCCCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is FOLAZZPMGGTUJX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-2-3-10-31-21(26)19(11-14-13-22-17-7-5-4-6-16(14)17)23-18-9-8-15(24(27)28)12-20(18)25(29)30/h4-9,12-13,19,22-23H,2-3,10-11H2,1H3/t19-/m1/s1.
What are the key properties of butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate?
butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 426.43 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 6427020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).