[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium

C24H32N5O2+ — CID 7639281

IUPAC[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)[NH+](C)C)cc1
InChIInChI=1S/C24H31N5O2/c1-28(2)19-11-9-17(10-12-19)22(29(3)4)16-27-24(31)23(30)25-14-13-18-15-26-21-8-6-5-7-20(18)21/h5-12,15,22,26H,13-14,16H2,1-4H3,(H,25,30)(H,27,31)/p+1/t22-/m1/s1
InChIKeyMBTNQXAZQOLQIK-JOCHJYFZSA-O
MW422.55 g/mol
LogP0.89
Rot. Bonds8

About [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium

[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium (PubChem CID 7639281) has the molecular formula C24H32N5O2+ and a molecular weight of 422.55 g/mol. Its IUPAC name is [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
PubChem CID7639281
Molecular FormulaC24H32N5O2+
Molecular Weight422.55 g/mol
Exact Mass422.26
IUPAC Name[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)[NH+](C)C)cc1
InChIInChI=1S/C24H31N5O2/c1-28(2)19-11-9-17(10-12-19)22(29(3)4)16-27-24(31)23(30)25-14-13-18-15-26-21-8-6-5-7-20(18)21/h5-12,15,22,26H,13-14,16H2,1-4H3,(H,25,30)(H,27,31)/p+1/t22-/m1/s1
InChIKeyMBTNQXAZQOLQIK-JOCHJYFZSA-O
XLogP0.89
TPSA81.67 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium with MolForge

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Related Compounds

N'-[4-(dimethylamino)phenyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
CID 7585548
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639176
N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)propanamide
CID 70160592
N-[2-(1H-indol-3-yl)ethyl]-N'-propan-2-yloxamide
CID 2026350
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]amino]ethyl]-dimethylazanium
CID 7192228
N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopentanamide
CID 20668757
N'-[1-(4-ethylphenyl)ethyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
CID 108511092
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639300
N-[[4-(dimethylamino)phenyl]methyl]-3-(1H-indol-3-yl)propanamide
CID 17478687
N-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3302604
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110997034
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium
CID 7495842

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium (CID 7639281) is [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium is CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)[NH+](C)C)cc1.
What is the InChIKey of [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium?
The InChIKey is MBTNQXAZQOLQIK-JOCHJYFZSA-O. The full InChI is InChI=1S/C24H31N5O2/c1-28(2)19-11-9-17(10-12-19)22(29(3)4)16-27-24(31)23(30)25-14-13-18-15-26-21-8-6-5-7-20(18)21/h5-12,15,22,26H,13-14,16H2,1-4H3,(H,25,30)(H,27,31)/p+1/t22-/m1/s1.
What are the key properties of [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium?
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium has a molecular weight of 422.55 g/mol, XLogP of 0.89, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium is sourced from PubChem (CID 7639281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).