[1-[(3,5-dimethylphenyl)methoxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium

C23H29N2O2+ — CID 19003130

IUPAC[1-[(3,5-dimethylphenyl)methoxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
SMILESCc1cc(C)cc(COC(=O)C(Cc2c[nH]c3ccccc23)[N+](C)(C)C)c1
InChIInChI=1S/C23H29N2O2/c1-16-10-17(2)12-18(11-16)15-27-23(26)22(25(3,4)5)13-19-14-24-21-9-7-6-8-20(19)21/h6-12,14,22,24H,13,15H2,1-5H3/q+1
InChIKeyQEQMAEXQVGXASS-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.15
Rot. Bonds6

About [1-[(3,5-dimethylphenyl)methoxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium

[1-[(3,5-dimethylphenyl)methoxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium (PubChem CID 19003130) has the molecular formula C23H29N2O2+ and a molecular weight of 365.50 g/mol. Its IUPAC name is [1-[(3,5-dimethylphenyl)methoxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[1-[(3,5-dimethylphenyl)methoxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
PubChem CID19003130
Molecular FormulaC23H29N2O2+
Molecular Weight365.50 g/mol
Exact Mass365.22
IUPAC Name[1-[(3,5-dimethylphenyl)methoxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
SMILESCc1cc(C)cc(COC(=O)C(Cc2c[nH]c3ccccc23)[N+](C)(C)C)c1
InChIInChI=1S/C23H29N2O2/c1-16-10-17(2)12-18(11-16)15-27-23(26)22(25(3,4)5)13-19-14-24-21-9-7-6-8-20(19)21/h6-12,14,22,24H,13,15H2,1-5H3/q+1
InChIKeyQEQMAEXQVGXASS-UHFFFAOYSA-N
XLogP4.15
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 10041814
(3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 19003144
(3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 19003125
[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium chloride
CID 10980445
benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 3084617
benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 44629900
2-(3,5-dimethylphenyl)-3-(1H-indol-3-yl)propan-1-amine
CID 83977083
[1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
CID 101453989
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dimethylphenyl)methoxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium?
The IUPAC name of [1-[(3,5-dimethylphenyl)methoxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium (CID 19003130) is [1-[(3,5-dimethylphenyl)methoxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium.
What is the SMILES notation for [1-[(3,5-dimethylphenyl)methoxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium?
The canonical SMILES for [1-[(3,5-dimethylphenyl)methoxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium is Cc1cc(C)cc(COC(=O)C(Cc2c[nH]c3ccccc23)[N+](C)(C)C)c1.
What is the InChIKey of [1-[(3,5-dimethylphenyl)methoxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium?
The InChIKey is QEQMAEXQVGXASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N2O2/c1-16-10-17(2)12-18(11-16)15-27-23(26)22(25(3,4)5)13-19-14-24-21-9-7-6-8-20(19)21/h6-12,14,22,24H,13,15H2,1-5H3/q+1.
What are the key properties of [1-[(3,5-dimethylphenyl)methoxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium?
[1-[(3,5-dimethylphenyl)methoxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium has a molecular weight of 365.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dimethylphenyl)methoxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium is sourced from PubChem (CID 19003130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).