2-[(3,5-dimethoxyphenyl)methyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid

C22H24N2O5 — CID 120518080

IUPAC2-[(3,5-dimethoxyphenyl)methyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(=O)CCc2ccc3[nH]ccc3c2)cc(OC)c1
InChIInChI=1S/C22H24N2O5/c1-28-18-10-16(11-19(12-18)29-2)13-24(14-22(26)27)21(25)6-4-15-3-5-20-17(9-15)7-8-23-20/h3,5,7-12,23H,4,6,13-14H2,1-2H3,(H,26,27)
InChIKeyFPESVYAZFGWNNG-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.23
Rot. Bonds9

About 2-[(3,5-dimethoxyphenyl)methyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid

2-[(3,5-dimethoxyphenyl)methyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid (PubChem CID 120518080) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid
PubChem CID120518080
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name2-[(3,5-dimethoxyphenyl)methyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(=O)CCc2ccc3[nH]ccc3c2)cc(OC)c1
InChIInChI=1S/C22H24N2O5/c1-28-18-10-16(11-19(12-18)29-2)13-24(14-22(26)27)21(25)6-4-15-3-5-20-17(9-15)7-8-23-20/h3,5,7-12,23H,4,6,13-14H2,1-2H3,(H,26,27)
InChIKeyFPESVYAZFGWNNG-UHFFFAOYSA-N
XLogP3.23
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3,5-dimethoxyphenyl)methyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[ethyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid
CID 120519645
2-[(3,5-dimethoxyphenyl)methyl-(3-thiophen-3-ylpropanoyl)amino]acetic acid
CID 119197524
2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid
CID 119197642
2-[(4-chlorophenyl)methyl-[3-(3-methoxyphenyl)propanoyl]amino]acetic acid
CID 119193500
2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid
CID 119197724
2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid
CID 119197558
2-[3-(3,5-dimethoxyphenyl)propanoyl-(2-methoxyethyl)amino]acetic acid
CID 119189335
ethyl 3-(1H-indol-5-yl)propanoate
CID 73357468
2-[(3,5-dimethoxyphenyl)methyl-(2-ethoxyacetyl)amino]acetic acid
CID 119197506
2-[(3,5-dimethoxyphenyl)methyl-[2-(3-methoxyphenyl)acetyl]amino]acetic acid
CID 119197685
2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid
CID 120518117
1-(1H-indol-5-yl)-4-methylpentan-3-one
CID 22572822

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid (CID 120518080) is 2-[(3,5-dimethoxyphenyl)methyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid is COc1cc(CN(CC(=O)O)C(=O)CCc2ccc3[nH]ccc3c2)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid?
The InChIKey is FPESVYAZFGWNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-28-18-10-16(11-19(12-18)29-2)13-24(14-22(26)27)21(25)6-4-15-3-5-20-17(9-15)7-8-23-20/h3,5,7-12,23H,4,6,13-14H2,1-2H3,(H,26,27).
What are the key properties of 2-[(3,5-dimethoxyphenyl)methyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid?
2-[(3,5-dimethoxyphenyl)methyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid has a molecular weight of 396.44 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 120518080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).