[3-carboxy-2-[2-(1H-indol-3-yl)acetyl]oxypropyl]-trimethylazanium

C17H23N2O4+ — CID 172880053

IUPAC[3-carboxy-2-[2-(1H-indol-3-yl)acetyl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H22N2O4/c1-19(2,3)11-13(9-16(20)21)23-17(22)8-12-10-18-15-7-5-4-6-14(12)15/h4-7,10,13,18H,8-9,11H2,1-3H3/p+1
InChIKeyPBMNAYVZYLZVKC-UHFFFAOYSA-O
MW319.38 g/mol
LogP1.80
Rot. Bonds7

About [3-carboxy-2-[2-(1H-indol-3-yl)acetyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[2-(1H-indol-3-yl)acetyl]oxypropyl]-trimethylazanium (PubChem CID 172880053) has the molecular formula C17H23N2O4+ and a molecular weight of 319.38 g/mol. Its IUPAC name is [3-carboxy-2-[2-(1H-indol-3-yl)acetyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[2-(1H-indol-3-yl)acetyl]oxypropyl]-trimethylazanium
PubChem CID172880053
Molecular FormulaC17H23N2O4+
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name[3-carboxy-2-[2-(1H-indol-3-yl)acetyl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H22N2O4/c1-19(2,3)11-13(9-16(20)21)23-17(22)8-12-10-18-15-7-5-4-6-14(12)15/h4-7,10,13,18H,8-9,11H2,1-3H3/p+1
InChIKeyPBMNAYVZYLZVKC-UHFFFAOYSA-O
XLogP1.80
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(4-fluorophenyl)ethyl] 2-(1H-indol-3-yl)acetate
CID 7663759
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 40616153
2,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butyl 2-(1H-indol-3-yl)acetate
CID 146458063
4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid
CID 115164587
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(1H-indol-3-yl)acetate
CID 7604007
chloro 2-(1H-indol-3-yl)acetate
CID 174694401
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7259091
[2-(1H-indol-3-yl)acetyl] butanoate
CID 175230662
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7664829
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960222
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(1H-indol-3-yl)acetate
CID 7697587
(3S)-3-amino-6-(1H-indol-3-yl)-4-oxohexanoic acid
CID 173302249

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[2-(1H-indol-3-yl)acetyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[2-(1H-indol-3-yl)acetyl]oxypropyl]-trimethylazanium (CID 172880053) is [3-carboxy-2-[2-(1H-indol-3-yl)acetyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[2-(1H-indol-3-yl)acetyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[2-(1H-indol-3-yl)acetyl]oxypropyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)OC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of [3-carboxy-2-[2-(1H-indol-3-yl)acetyl]oxypropyl]-trimethylazanium?
The InChIKey is PBMNAYVZYLZVKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N2O4/c1-19(2,3)11-13(9-16(20)21)23-17(22)8-12-10-18-15-7-5-4-6-14(12)15/h4-7,10,13,18H,8-9,11H2,1-3H3/p+1.
What are the key properties of [3-carboxy-2-[2-(1H-indol-3-yl)acetyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[2-(1H-indol-3-yl)acetyl]oxypropyl]-trimethylazanium has a molecular weight of 319.38 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[2-(1H-indol-3-yl)acetyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 172880053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).