methyl 4-[(7-ethyl-3-formylindol-1-yl)methyl]benzoate

C20H19NO3 — CID 4090698

IUPACmethyl 4-[(7-ethyl-3-formylindol-1-yl)methyl]benzoate
SMILESCCc1cccc2c(C=O)cn(Cc3ccc(C(=O)OC)cc3)c12
InChIInChI=1S/C20H19NO3/c1-3-15-5-4-6-18-17(13-22)12-21(19(15)18)11-14-7-9-16(10-8-14)20(23)24-2/h4-10,12-13H,3,11H2,1-2H3
InChIKeyXYLBDEBYRPMBTL-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.85
Rot. Bonds5

About methyl 4-[(7-ethyl-3-formylindol-1-yl)methyl]benzoate

methyl 4-[(7-ethyl-3-formylindol-1-yl)methyl]benzoate (PubChem CID 4090698) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is methyl 4-[(7-ethyl-3-formylindol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(7-ethyl-3-formylindol-1-yl)methyl]benzoate
PubChem CID4090698
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Namemethyl 4-[(7-ethyl-3-formylindol-1-yl)methyl]benzoate
SMILESCCc1cccc2c(C=O)cn(Cc3ccc(C(=O)OC)cc3)c12
InChIInChI=1S/C20H19NO3/c1-3-15-5-4-6-18-17(13-22)12-21(19(15)18)11-14-7-9-16(10-8-14)20(23)24-2/h4-10,12-13H,3,11H2,1-2H3
InChIKeyXYLBDEBYRPMBTL-UHFFFAOYSA-N
XLogP3.85
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7-ethyl-3-formylindol-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(7-ethyl-3-formylindol-1-yl)methyl]benzoate (CID 4090698) is methyl 4-[(7-ethyl-3-formylindol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(7-ethyl-3-formylindol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(7-ethyl-3-formylindol-1-yl)methyl]benzoate is CCc1cccc2c(C=O)cn(Cc3ccc(C(=O)OC)cc3)c12.
What is the InChIKey of methyl 4-[(7-ethyl-3-formylindol-1-yl)methyl]benzoate?
The InChIKey is XYLBDEBYRPMBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-3-15-5-4-6-18-17(13-22)12-21(19(15)18)11-14-7-9-16(10-8-14)20(23)24-2/h4-10,12-13H,3,11H2,1-2H3.
What are the key properties of methyl 4-[(7-ethyl-3-formylindol-1-yl)methyl]benzoate?
methyl 4-[(7-ethyl-3-formylindol-1-yl)methyl]benzoate has a molecular weight of 321.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7-ethyl-3-formylindol-1-yl)methyl]benzoate is sourced from PubChem (CID 4090698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).