(3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride

C22H27ClN2O2 — CID 19003144

IUPAC(3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride
SMILESCc1cc(C)cc(COC(=O)C(Cc2c[nH]c3ccccc23)N(C)C)c1.Cl
InChIInChI=1S/C22H26N2O2.ClH/c1-15-9-16(2)11-17(10-15)14-26-22(25)21(24(3)4)12-18-13-23-20-8-6-5-7-19(18)20;/h5-11,13,21,23H,12,14H2,1-4H3;1H
InChIKeyAAPWDCHEZSKPJB-UHFFFAOYSA-N
MW386.92 g/mol
LogP4.42
Rot. Bonds6

About (3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride

(3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride (PubChem CID 19003144) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride
PubChem CID19003144
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name(3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride
SMILESCc1cc(C)cc(COC(=O)C(Cc2c[nH]c3ccccc23)N(C)C)c1.Cl
InChIInChI=1S/C22H26N2O2.ClH/c1-15-9-16(2)11-17(10-15)14-26-22(25)21(24(3)4)12-18-13-23-20-8-6-5-7-19(18)20;/h5-11,13,21,23H,12,14H2,1-4H3;1H
InChIKeyAAPWDCHEZSKPJB-UHFFFAOYSA-N
XLogP4.42
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 10041814
[1-[(3,5-dimethylphenyl)methoxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
CID 19003130
(3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 19003125
ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate
CID 66881182
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
benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate
CID 154442880
[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium chloride
CID 10980445
3-(1H-indol-3-yl)-2-methoxy-N,N-dimethylpropanamide
CID 163055572
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 175093928
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride?
The IUPAC name of (3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride (CID 19003144) is (3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride.
What is the SMILES notation for (3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride?
The canonical SMILES for (3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride is Cc1cc(C)cc(COC(=O)C(Cc2c[nH]c3ccccc23)N(C)C)c1.Cl.
What is the InChIKey of (3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride?
The InChIKey is AAPWDCHEZSKPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2.ClH/c1-15-9-16(2)11-17(10-15)14-26-22(25)21(24(3)4)12-18-13-23-20-8-6-5-7-19(18)20;/h5-11,13,21,23H,12,14H2,1-4H3;1H.
What are the key properties of (3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride?
(3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride has a molecular weight of 386.92 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride is sourced from PubChem (CID 19003144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).