tert-butyl 7-(2-acetyloxyethyl)-3-formylindole-1-carboxylate

C18H21NO5 — CID 86729075

IUPACtert-butyl 7-(2-acetyloxyethyl)-3-formylindole-1-carboxylate
SMILESCC(=O)OCCc1cccc2c(C=O)cn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C18H21NO5/c1-12(21)23-9-8-13-6-5-7-15-14(11-20)10-19(16(13)15)17(22)24-18(2,3)4/h5-7,10-11H,8-9H2,1-4H3
InChIKeyKXDVYZNOQFHARM-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.34
Rot. Bonds4

About tert-butyl 7-(2-acetyloxyethyl)-3-formylindole-1-carboxylate

tert-butyl 7-(2-acetyloxyethyl)-3-formylindole-1-carboxylate (PubChem CID 86729075) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is tert-butyl 7-(2-acetyloxyethyl)-3-formylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-acetyloxyethyl)-3-formylindole-1-carboxylate
PubChem CID86729075
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nametert-butyl 7-(2-acetyloxyethyl)-3-formylindole-1-carboxylate
SMILESCC(=O)OCCc1cccc2c(C=O)cn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C18H21NO5/c1-12(21)23-9-8-13-6-5-7-15-14(11-20)10-19(16(13)15)17(22)24-18(2,3)4/h5-7,10-11H,8-9H2,1-4H3
InChIKeyKXDVYZNOQFHARM-UHFFFAOYSA-N
XLogP3.34
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-acetyloxyethyl)-3-formylindole-1-carboxylate?
The IUPAC name of tert-butyl 7-(2-acetyloxyethyl)-3-formylindole-1-carboxylate (CID 86729075) is tert-butyl 7-(2-acetyloxyethyl)-3-formylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-acetyloxyethyl)-3-formylindole-1-carboxylate?
The canonical SMILES for tert-butyl 7-(2-acetyloxyethyl)-3-formylindole-1-carboxylate is CC(=O)OCCc1cccc2c(C=O)cn(C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 7-(2-acetyloxyethyl)-3-formylindole-1-carboxylate?
The InChIKey is KXDVYZNOQFHARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-12(21)23-9-8-13-6-5-7-15-14(11-20)10-19(16(13)15)17(22)24-18(2,3)4/h5-7,10-11H,8-9H2,1-4H3.
What are the key properties of tert-butyl 7-(2-acetyloxyethyl)-3-formylindole-1-carboxylate?
tert-butyl 7-(2-acetyloxyethyl)-3-formylindole-1-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-acetyloxyethyl)-3-formylindole-1-carboxylate is sourced from PubChem (CID 86729075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).