ethyl 2-(2-formyl-1H-indol-3-yl)acetate

C13H13NO3 — CID 82390658

IUPACethyl 2-(2-formyl-1H-indol-3-yl)acetate
SMILESCCOC(=O)Cc1c(C=O)[nH]c2ccccc12
InChIInChI=1S/C13H13NO3/c1-2-17-13(16)7-10-9-5-3-4-6-11(9)14-12(10)8-15/h3-6,8,14H,2,7H2,1H3
InChIKeyIIUNDJCKJFESTK-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.09
Rot. Bonds4

About ethyl 2-(2-formyl-1H-indol-3-yl)acetate

ethyl 2-(2-formyl-1H-indol-3-yl)acetate (PubChem CID 82390658) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 2-(2-formyl-1H-indol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-formyl-1H-indol-3-yl)acetate
PubChem CID82390658
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl 2-(2-formyl-1H-indol-3-yl)acetate
SMILESCCOC(=O)Cc1c(C=O)[nH]c2ccccc12
InChIInChI=1S/C13H13NO3/c1-2-17-13(16)7-10-9-5-3-4-6-11(9)14-12(10)8-15/h3-6,8,14H,2,7H2,1H3
InChIKeyIIUNDJCKJFESTK-UHFFFAOYSA-N
XLogP2.09
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
ethyl 2-[2-[(E)-2-(4-bromophenyl)ethenyl]-1H-indol-3-yl]acetate
CID 132577846
ethyl 2-(3-ethyl-1H-indol-2-yl)acetate
CID 15424486
ethyl 2-[2-[(E)-2-(2-methoxyphenyl)ethenyl]-1H-indol-3-yl]acetate
CID 132577848
ethyl 2-(2-methyl-4-oxo-1H-quinolin-3-yl)acetate
CID 70807104
ethyl 2-[2-(thiophene-2-carbonyl)-1H-indol-3-yl]acetate
CID 138373891
3-(2-methoxyethyl)-1H-indole-2-carbaldehyde
CID 121011064
methyl 2-(2-bromo-1H-indol-3-yl)acetate
CID 27281283
3-butyl-4-oxo-1H-quinoline-2-carbaldehyde
CID 174731856
ethyl 2-[2-(2-amino-3-oxo-3-pyridin-2-ylpropyl)-1H-indol-3-yl]acetate
CID 154302994
ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
CID 31899581
(2-oxo-2-phenylmethoxyethyl) 2-(2-methyl-1H-indol-3-yl)acetate
CID 134405594

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-formyl-1H-indol-3-yl)acetate?
The IUPAC name of ethyl 2-(2-formyl-1H-indol-3-yl)acetate (CID 82390658) is ethyl 2-(2-formyl-1H-indol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(2-formyl-1H-indol-3-yl)acetate?
The canonical SMILES for ethyl 2-(2-formyl-1H-indol-3-yl)acetate is CCOC(=O)Cc1c(C=O)[nH]c2ccccc12.
What is the InChIKey of ethyl 2-(2-formyl-1H-indol-3-yl)acetate?
The InChIKey is IIUNDJCKJFESTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-17-13(16)7-10-9-5-3-4-6-11(9)14-12(10)8-15/h3-6,8,14H,2,7H2,1H3.
What are the key properties of ethyl 2-(2-formyl-1H-indol-3-yl)acetate?
ethyl 2-(2-formyl-1H-indol-3-yl)acetate has a molecular weight of 231.25 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-formyl-1H-indol-3-yl)acetate is sourced from PubChem (CID 82390658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).