ethyl 2-(6-chloro-2-formyl-1H-indol-3-yl)acetate

C13H12ClNO3 — CID 14859107

IUPACethyl 2-(6-chloro-2-formyl-1H-indol-3-yl)acetate
SMILESCCOC(=O)Cc1c(C=O)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C13H12ClNO3/c1-2-18-13(17)6-10-9-4-3-8(14)5-11(9)15-12(10)7-16/h3-5,7,15H,2,6H2,1H3
InChIKeyPJKOLKSYRSAFFG-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.74
Rot. Bonds4

About ethyl 2-(6-chloro-2-formyl-1H-indol-3-yl)acetate

ethyl 2-(6-chloro-2-formyl-1H-indol-3-yl)acetate (PubChem CID 14859107) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is ethyl 2-(6-chloro-2-formyl-1H-indol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-2-formyl-1H-indol-3-yl)acetate
PubChem CID14859107
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Nameethyl 2-(6-chloro-2-formyl-1H-indol-3-yl)acetate
SMILESCCOC(=O)Cc1c(C=O)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C13H12ClNO3/c1-2-18-13(17)6-10-9-4-3-8(14)5-11(9)15-12(10)7-16/h3-5,7,15H,2,6H2,1H3
InChIKeyPJKOLKSYRSAFFG-UHFFFAOYSA-N
XLogP2.74
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-2-formyl-1H-indol-3-yl)acetate?
The IUPAC name of ethyl 2-(6-chloro-2-formyl-1H-indol-3-yl)acetate (CID 14859107) is ethyl 2-(6-chloro-2-formyl-1H-indol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(6-chloro-2-formyl-1H-indol-3-yl)acetate?
The canonical SMILES for ethyl 2-(6-chloro-2-formyl-1H-indol-3-yl)acetate is CCOC(=O)Cc1c(C=O)[nH]c2cc(Cl)ccc12.
What is the InChIKey of ethyl 2-(6-chloro-2-formyl-1H-indol-3-yl)acetate?
The InChIKey is PJKOLKSYRSAFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-2-18-13(17)6-10-9-4-3-8(14)5-11(9)15-12(10)7-16/h3-5,7,15H,2,6H2,1H3.
What are the key properties of ethyl 2-(6-chloro-2-formyl-1H-indol-3-yl)acetate?
ethyl 2-(6-chloro-2-formyl-1H-indol-3-yl)acetate has a molecular weight of 265.70 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-2-formyl-1H-indol-3-yl)acetate is sourced from PubChem (CID 14859107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).