[2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium

C18H26N3O3+ — CID 57007606

IUPAC[2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium
SMILESCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[N+](C)(C)C
InChIInChI=1S/C18H25N3O3/c1-5-24-18(23)16(20-17(22)12-21(2,3)4)10-13-11-19-15-9-7-6-8-14(13)15/h6-9,11,16,19H,5,10,12H2,1-4H3/p+1/t16-/m0/s1
InChIKeyYMBNVIJPTJSHIU-INIZCTEOSA-O
MW332.42 g/mol
LogP1.46
Rot. Bonds7

About [2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium

[2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium (PubChem CID 57007606) has the molecular formula C18H26N3O3+ and a molecular weight of 332.42 g/mol. Its IUPAC name is [2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium
PubChem CID57007606
Molecular FormulaC18H26N3O3+
Molecular Weight332.42 g/mol
Exact Mass332.20
IUPAC Name[2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium
SMILESCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[N+](C)(C)C
InChIInChI=1S/C18H25N3O3/c1-5-24-18(23)16(20-17(22)12-21(2,3)4)10-13-11-19-15-9-7-6-8-14(13)15/h6-9,11,16,19H,5,10,12H2,1-4H3/p+1/t16-/m0/s1
InChIKeyYMBNVIJPTJSHIU-INIZCTEOSA-O
XLogP1.46
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium with MolForge

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Related Compounds

[2-[[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium chloride
CID 110188518
ethyl 3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 3674807
ethyl (2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 7033511
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
2-acetamido-3-(1H-indol-3-yl)propanamide;propyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 69130545
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate
CID 7587597
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 3810868
ethyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 3782207

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium (CID 57007606) is [2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium is CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[N+](C)(C)C.
What is the InChIKey of [2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium?
The InChIKey is YMBNVIJPTJSHIU-INIZCTEOSA-O. The full InChI is InChI=1S/C18H25N3O3/c1-5-24-18(23)16(20-17(22)12-21(2,3)4)10-13-11-19-15-9-7-6-8-14(13)15/h6-9,11,16,19H,5,10,12H2,1-4H3/p+1/t16-/m0/s1.
What are the key properties of [2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium?
[2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium has a molecular weight of 332.42 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 57007606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).