ethyl 2-(5-ethoxy-3-formylindol-1-yl)-2-methylpropanoate

C17H21NO4 — CID 110832186

IUPACethyl 2-(5-ethoxy-3-formylindol-1-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1cc(C=O)c2cc(OCC)ccc21
InChIInChI=1S/C17H21NO4/c1-5-21-13-7-8-15-14(9-13)12(11-19)10-18(15)17(3,4)16(20)22-6-2/h7-11H,5-6H2,1-4H3
InChIKeyVCXTZKYNNAFFSB-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.15
Rot. Bonds6

About ethyl 2-(5-ethoxy-3-formylindol-1-yl)-2-methylpropanoate

ethyl 2-(5-ethoxy-3-formylindol-1-yl)-2-methylpropanoate (PubChem CID 110832186) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 2-(5-ethoxy-3-formylindol-1-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(5-ethoxy-3-formylindol-1-yl)-2-methylpropanoate
PubChem CID110832186
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl 2-(5-ethoxy-3-formylindol-1-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1cc(C=O)c2cc(OCC)ccc21
InChIInChI=1S/C17H21NO4/c1-5-21-13-7-8-15-14(9-13)12(11-19)10-18(15)17(3,4)16(20)22-6-2/h7-11H,5-6H2,1-4H3
InChIKeyVCXTZKYNNAFFSB-UHFFFAOYSA-N
XLogP3.15
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.15
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-methylpropyl 2-(5-ethoxy-3-formylindol-1-yl)propanoate
CID 110832143
4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile
CID 110832178
1-hydroxy-5-methoxyindole-3-carbaldehyde
CID 11206300
7-ethoxynaphthalene-1-carbaldehyde
CID 123261144
1-ethyl-5-methoxyindole-3-carbaldehyde
CID 3162229
ethyl 1-amino-6-ethoxy-4-oxoquinoline-3-carboxylate
CID 10850045
(4-ethoxy-2-formylphenyl)boronic acid
CID 52987974
ethyl 3-(3-ethoxyphenoxy)-2-(ethylamino)-2-methylpropanoate
CID 62337488
5-ethoxy-2-methyl-1-propylindole-3-carbaldehyde
CID 99991192
2-chloro-5-ethoxy-1-methylindole-3-carbaldehyde
CID 82268916
1-(5-ethoxy-1-methylindol-3-yl)propan-2-one
CID 82495412
ethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate
CID 2076805

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-ethoxy-3-formylindol-1-yl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(5-ethoxy-3-formylindol-1-yl)-2-methylpropanoate (CID 110832186) is ethyl 2-(5-ethoxy-3-formylindol-1-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(5-ethoxy-3-formylindol-1-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(5-ethoxy-3-formylindol-1-yl)-2-methylpropanoate is CCOC(=O)C(C)(C)n1cc(C=O)c2cc(OCC)ccc21.
What is the InChIKey of ethyl 2-(5-ethoxy-3-formylindol-1-yl)-2-methylpropanoate?
The InChIKey is VCXTZKYNNAFFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-5-21-13-7-8-15-14(9-13)12(11-19)10-18(15)17(3,4)16(20)22-6-2/h7-11H,5-6H2,1-4H3.
What are the key properties of ethyl 2-(5-ethoxy-3-formylindol-1-yl)-2-methylpropanoate?
ethyl 2-(5-ethoxy-3-formylindol-1-yl)-2-methylpropanoate has a molecular weight of 303.36 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-ethoxy-3-formylindol-1-yl)-2-methylpropanoate is sourced from PubChem (CID 110832186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).