tert-butyl 4-formyl-3-(4-methoxyphenyl)indole-1-carboxylate

C21H21NO4 — CID 46784525

IUPACtert-butyl 4-formyl-3-(4-methoxyphenyl)indole-1-carboxylate
SMILESCOc1ccc(-c2cn(C(=O)OC(C)(C)C)c3cccc(C=O)c23)cc1
InChIInChI=1S/C21H21NO4/c1-21(2,3)26-20(24)22-12-17(14-8-10-16(25-4)11-9-14)19-15(13-23)6-5-7-18(19)22/h5-13H,1-4H3
InChIKeyWUGZHLHEBHTBLD-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.91
Rot. Bonds3

About tert-butyl 4-formyl-3-(4-methoxyphenyl)indole-1-carboxylate

tert-butyl 4-formyl-3-(4-methoxyphenyl)indole-1-carboxylate (PubChem CID 46784525) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is tert-butyl 4-formyl-3-(4-methoxyphenyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-formyl-3-(4-methoxyphenyl)indole-1-carboxylate
PubChem CID46784525
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Nametert-butyl 4-formyl-3-(4-methoxyphenyl)indole-1-carboxylate
SMILESCOc1ccc(-c2cn(C(=O)OC(C)(C)C)c3cccc(C=O)c23)cc1
InChIInChI=1S/C21H21NO4/c1-21(2,3)26-20(24)22-12-17(14-8-10-16(25-4)11-9-14)19-15(13-23)6-5-7-18(19)22/h5-13H,1-4H3
InChIKeyWUGZHLHEBHTBLD-UHFFFAOYSA-N
XLogP4.91
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-formyl-3-(4-methoxyphenyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 4-formyl-3-(4-methoxyphenyl)indole-1-carboxylate (CID 46784525) is tert-butyl 4-formyl-3-(4-methoxyphenyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-formyl-3-(4-methoxyphenyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-formyl-3-(4-methoxyphenyl)indole-1-carboxylate is COc1ccc(-c2cn(C(=O)OC(C)(C)C)c3cccc(C=O)c23)cc1.
What is the InChIKey of tert-butyl 4-formyl-3-(4-methoxyphenyl)indole-1-carboxylate?
The InChIKey is WUGZHLHEBHTBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-21(2,3)26-20(24)22-12-17(14-8-10-16(25-4)11-9-14)19-15(13-23)6-5-7-18(19)22/h5-13H,1-4H3.
What are the key properties of tert-butyl 4-formyl-3-(4-methoxyphenyl)indole-1-carboxylate?
tert-butyl 4-formyl-3-(4-methoxyphenyl)indole-1-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-formyl-3-(4-methoxyphenyl)indole-1-carboxylate is sourced from PubChem (CID 46784525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).