methyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate

C20H20N2O4 — CID 136720721

IUPACmethyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1cc(OC)ccc1O
InChIInChI=1S/C20H20N2O4/c1-25-15-7-8-19(23)14(9-15)12-22-18(20(24)26-2)10-13-11-21-17-6-4-3-5-16(13)17/h3-9,11-12,18,21,23H,10H2,1-2H3/b22-12+/t18-/m0/s1
InChIKeyBMYDPYFIJBSWEN-YPKZHZFPSA-N
MW352.39 g/mol
LogP3.09
Rot. Bonds6

About methyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate (PubChem CID 136720721) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
PubChem CID136720721
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1cc(OC)ccc1O
InChIInChI=1S/C20H20N2O4/c1-25-15-7-8-19(23)14(9-15)12-22-18(20(24)26-2)10-13-11-21-17-6-4-3-5-16(13)17/h3-9,11-12,18,21,23H,10H2,1-2H3/b22-12+/t18-/m0/s1
InChIKeyBMYDPYFIJBSWEN-YPKZHZFPSA-N
XLogP3.09
TPSA83.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate 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

methyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 4049911
methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 582634
methyl 2-[(4-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135505777
methyl (2R)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135855178
[[(2R)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoyl]oxy-dimethylsilyl] (2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoate
CID 135405337
methyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 5113635
methyl (2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 53306565
methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 3524524
(2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid
CID 135407769
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate (CID 136720721) is methyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1cc(OC)ccc1O.
What is the InChIKey of methyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is BMYDPYFIJBSWEN-YPKZHZFPSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-25-15-7-8-19(23)14(9-15)12-22-18(20(24)26-2)10-13-11-21-17-6-4-3-5-16(13)17/h3-9,11-12,18,21,23H,10H2,1-2H3/b22-12+/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 352.39 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 136720721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).