methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate

C22H24N2O4 — CID 17459454

IUPACmethyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C)cc1C
InChIInChI=1S/C22H24N2O4/c1-14-8-9-20(15(2)10-14)28-13-21(25)24-19(22(26)27-3)11-16-12-23-18-7-5-4-6-17(16)18/h4-10,12,19,23H,11,13H2,1-3H3,(H,24,25)
InChIKeyUTTYBVCHSPIQTA-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.06
Rot. Bonds7

About methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate

methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 17459454) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID17459454
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C)cc1C
InChIInChI=1S/C22H24N2O4/c1-14-8-9-20(15(2)10-14)28-13-21(25)24-19(22(26)27-3)11-16-12-23-18-7-5-4-6-17(16)18/h4-10,12,19,23H,11,13H2,1-3H3,(H,24,25)
InChIKeyUTTYBVCHSPIQTA-UHFFFAOYSA-N
XLogP3.06
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 1078077
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(2,4,6-trimethylphenyl)sulfanylacetyl]amino]propanoate
CID 8682420
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262354
methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 41409441
methyl 3-(1H-indol-3-yl)-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoate
CID 74631865
methyl 3-(1H-indol-3-yl)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 42897011
[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644765
methyl 3-(1H-indol-3-yl)-2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]propanoate
CID 73421738
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
(2R)-3-(1H-indol-3-yl)-2-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 6958099
methyl (2S)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 9229575
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]amino]propanoate
CID 8560284

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 17459454) is methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C)cc1C.
What is the InChIKey of methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is UTTYBVCHSPIQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14-8-9-20(15(2)10-14)28-13-21(25)24-19(22(26)27-3)11-16-12-23-18-7-5-4-6-17(16)18/h4-10,12,19,23H,11,13H2,1-3H3,(H,24,25).
What are the key properties of methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 380.44 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 17459454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).