methyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate

C20H19NO4 — CID 176898922

IUPACmethyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate
SMILESCOC(=O)c1cccc(OCCn2c(C)c(C=O)c3ccccc32)c1
InChIInChI=1S/C20H19NO4/c1-14-18(13-22)17-8-3-4-9-19(17)21(14)10-11-25-16-7-5-6-15(12-16)20(23)24-2/h3-9,12-13H,10-11H2,1-2H3
InChIKeyMRURESGQIURTBE-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.63
Rot. Bonds6

About methyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate

methyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate (PubChem CID 176898922) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate
PubChem CID176898922
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namemethyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate
SMILESCOC(=O)c1cccc(OCCn2c(C)c(C=O)c3ccccc32)c1
InChIInChI=1S/C20H19NO4/c1-14-18(13-22)17-8-3-4-9-19(17)21(14)10-11-25-16-7-5-6-15(12-16)20(23)24-2/h3-9,12-13H,10-11H2,1-2H3
InChIKeyMRURESGQIURTBE-UHFFFAOYSA-N
XLogP3.63
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]indole-3-carbaldehyde
CID 150305431
methyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate
CID 69332805
1-(3-methoxypropyl)-2-methylindole-3-carbaldehyde
CID 59177546
methyl 3-(2-fluoroethoxy)benzoate
CID 15058632
methyl 3-(4-oxobutoxy)benzoate
CID 25169734
1-[3-(2-methoxyphenoxy)propyl]-2-methylindole-3-carbaldehyde
CID 2197795
methyl 3-(2-iodoethoxy)benzoate
CID 10979673
methyl 4-(4-carbazol-9-ylbutoxy)benzoate
CID 68934986
5-[[1-[2-(3-fluorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 150080237
methyl 3-ethoxybenzoate
CID 3267781
methyl 3-octoxybenzoate
CID 72706029
methyl 3-(2-cyanoethoxy)benzoate
CID 69003479

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate?
The IUPAC name of methyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate (CID 176898922) is methyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate?
The canonical SMILES for methyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate is COC(=O)c1cccc(OCCn2c(C)c(C=O)c3ccccc32)c1.
What is the InChIKey of methyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate?
The InChIKey is MRURESGQIURTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-14-18(13-22)17-8-3-4-9-19(17)21(14)10-11-25-16-7-5-6-15(12-16)20(23)24-2/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of methyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate?
methyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate has a molecular weight of 337.38 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate is sourced from PubChem (CID 176898922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).