ethyl 3-[4-hydroxy-3-(1H-indol-5-yl)-5-methoxyphenyl]propanoate

C20H21NO4 — CID 22558987

IUPACethyl 3-[4-hydroxy-3-(1H-indol-5-yl)-5-methoxyphenyl]propanoate
SMILESCCOC(=O)CCc1cc(OC)c(O)c(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C20H21NO4/c1-3-25-19(22)7-4-13-10-16(20(23)18(11-13)24-2)14-5-6-17-15(12-14)8-9-21-17/h5-6,8-12,21,23H,3-4,7H2,1-2H3
InChIKeyXLVRREAYALDVPT-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.04
Rot. Bonds6

About ethyl 3-[4-hydroxy-3-(1H-indol-5-yl)-5-methoxyphenyl]propanoate

ethyl 3-[4-hydroxy-3-(1H-indol-5-yl)-5-methoxyphenyl]propanoate (PubChem CID 22558987) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is ethyl 3-[4-hydroxy-3-(1H-indol-5-yl)-5-methoxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-hydroxy-3-(1H-indol-5-yl)-5-methoxyphenyl]propanoate
PubChem CID22558987
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Nameethyl 3-[4-hydroxy-3-(1H-indol-5-yl)-5-methoxyphenyl]propanoate
SMILESCCOC(=O)CCc1cc(OC)c(O)c(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C20H21NO4/c1-3-25-19(22)7-4-13-10-16(20(23)18(11-13)24-2)14-5-6-17-15(12-14)8-9-21-17/h5-6,8-12,21,23H,3-4,7H2,1-2H3
InChIKeyXLVRREAYALDVPT-UHFFFAOYSA-N
XLogP4.04
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(1H-indol-5-yl)propanoate
CID 73357468
methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1H-indol-5-yl)phenyl]propanoate
CID 22559002
ethyl 3-(3-amino-4,5-dimethoxyphenyl)propanoate
CID 59324566
3-[3-(1H-indol-5-yl)-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid
CID 10237427
3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate
CID 162818155
5-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole
CID 66726497
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928
5-(1H-indol-5-yl)-2,3,4-trimethoxybenzoic acid
CID 155912985
3-(1H-indol-5-yl)-4-methoxybenzaldehyde
CID 22391514
3-[3-(1H-indol-5-yl)-4-(3-methylcyclopentyl)oxyphenyl]propanoic acid
CID 22559146
methyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate
CID 22558753
ethyl 4-(1H-indol-5-yl)but-3-ynoate
CID 170471402

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-hydroxy-3-(1H-indol-5-yl)-5-methoxyphenyl]propanoate?
The IUPAC name of ethyl 3-[4-hydroxy-3-(1H-indol-5-yl)-5-methoxyphenyl]propanoate (CID 22558987) is ethyl 3-[4-hydroxy-3-(1H-indol-5-yl)-5-methoxyphenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-hydroxy-3-(1H-indol-5-yl)-5-methoxyphenyl]propanoate?
The canonical SMILES for ethyl 3-[4-hydroxy-3-(1H-indol-5-yl)-5-methoxyphenyl]propanoate is CCOC(=O)CCc1cc(OC)c(O)c(-c2ccc3[nH]ccc3c2)c1.
What is the InChIKey of ethyl 3-[4-hydroxy-3-(1H-indol-5-yl)-5-methoxyphenyl]propanoate?
The InChIKey is XLVRREAYALDVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-25-19(22)7-4-13-10-16(20(23)18(11-13)24-2)14-5-6-17-15(12-14)8-9-21-17/h5-6,8-12,21,23H,3-4,7H2,1-2H3.
What are the key properties of ethyl 3-[4-hydroxy-3-(1H-indol-5-yl)-5-methoxyphenyl]propanoate?
ethyl 3-[4-hydroxy-3-(1H-indol-5-yl)-5-methoxyphenyl]propanoate has a molecular weight of 339.39 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-hydroxy-3-(1H-indol-5-yl)-5-methoxyphenyl]propanoate is sourced from PubChem (CID 22558987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).