methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate

C20H19NO5 — CID 40542272

IUPACmethyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@H](O)Cn2cc(C=O)c3ccccc32)cc1
InChIInChI=1S/C20H19NO5/c1-25-20(24)14-6-8-17(9-7-14)26-13-16(23)11-21-10-15(12-22)18-4-2-3-5-19(18)21/h2-10,12,16,23H,11,13H2,1H3/t16-/m0/s1
InChIKeyOIFPSNOOFCCVAU-INIZCTEOSA-N
MW353.37 g/mol
LogP2.68
Rot. Bonds7

About methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate

methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate (PubChem CID 40542272) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate
PubChem CID40542272
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namemethyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@H](O)Cn2cc(C=O)c3ccccc32)cc1
InChIInChI=1S/C20H19NO5/c1-25-20(24)14-6-8-17(9-7-14)26-13-16(23)11-21-10-15(12-22)18-4-2-3-5-19(18)21/h2-10,12,16,23H,11,13H2,1H3/t16-/m0/s1
InChIKeyOIFPSNOOFCCVAU-INIZCTEOSA-N
XLogP2.68
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde
CID 40542280
tert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate
CID 70966463
methyl 4-[2-hydroxy-3-[2-(hydroxymethyl)benzimidazol-1-yl]propoxy]benzoate
CID 46664269
(2R)-1-(4-chlorophenoxy)-3-[3-(hydroxymethyl)indol-1-yl]propan-2-ol
CID 40501058
tert-butyl-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropyl]azanium
CID 2147197
methyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate
CID 46529511
ethyl 4-[(3-formylindol-1-yl)methyl]benzoate
CID 3585043
(E)-3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6011921
methyl 4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]benzoate
CID 754353
methyl 4-[2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propoxy]benzoate
CID 46632806
1-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropyl]indole-3-carbaldehyde
CID 7372032
methyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate
CID 46596137

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate (CID 40542272) is methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate is COC(=O)c1ccc(OC[C@@H](O)Cn2cc(C=O)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate?
The InChIKey is OIFPSNOOFCCVAU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19NO5/c1-25-20(24)14-6-8-17(9-7-14)26-13-16(23)11-21-10-15(12-22)18-4-2-3-5-19(18)21/h2-10,12,16,23H,11,13H2,1H3/t16-/m0/s1.
What are the key properties of methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate?
methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate has a molecular weight of 353.37 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 40542272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).