3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid

C22H24N2O5 — CID 120512445

IUPAC3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)CCc2ccc3[nH]ccc3c2)cc1OC
InChIInChI=1S/C22H24N2O5/c1-28-19-7-5-15(12-20(19)29-2)18(13-22(26)27)24-21(25)8-4-14-3-6-17-16(11-14)9-10-23-17/h3,5-7,9-12,18,23H,4,8,13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyXQKMCNUIAWLYRN-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.45
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid

3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid (PubChem CID 120512445) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid
PubChem CID120512445
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)CCc2ccc3[nH]ccc3c2)cc1OC
InChIInChI=1S/C22H24N2O5/c1-28-19-7-5-15(12-20(19)29-2)18(13-22(26)27)24-21(25)8-4-14-3-6-17-16(11-14)9-10-23-17/h3,5-7,9-12,18,23H,4,8,13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyXQKMCNUIAWLYRN-UHFFFAOYSA-N
XLogP3.45
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 51519338
3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 45461382
methyl (2S)-2-[3-(1H-indol-5-yl)propanoylamino]propanoate
CID 84598942
3-(3,4-dimethoxyphenyl)-3-[3-(2-oxo-1H-quinolin-3-yl)propanoylamino]propanoic acid
CID 139010405
3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
CID 45433011
3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid
CID 120512487
(3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid
CID 97201701
3-(3,4-dichlorophenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]propanamide
CID 100597392
3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 119166971
(2R)-5-amino-2-[3-(1H-indol-5-yl)propanoylamino]-5-oxopentanoic acid
CID 166310395
3-(4-tert-butylphenyl)-N-[1-(3,4-dimethoxyphenyl)propyl]propanamide
CID 132657824
3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119166945

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid (CID 120512445) is 3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)CCc2ccc3[nH]ccc3c2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid?
The InChIKey is XQKMCNUIAWLYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-28-19-7-5-15(12-20(19)29-2)18(13-22(26)27)24-21(25)8-4-14-3-6-17-16(11-14)9-10-23-17/h3,5-7,9-12,18,23H,4,8,13H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid?
3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid has a molecular weight of 396.44 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 120512445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).