tert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate

C20H23NO4 — CID 169332941

IUPACtert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2ccc(-c3ccc(C=O)o3)cc21
InChIInChI=1S/C20H23NO4/c1-19(2,3)25-18(23)21-12-20(4,5)15-8-6-13(10-16(15)21)17-9-7-14(11-22)24-17/h6-11H,12H2,1-5H3
InChIKeyUKCOSRLNJHFHGX-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.79
Rot. Bonds2

About tert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate

tert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate (PubChem CID 169332941) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is tert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate
PubChem CID169332941
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nametert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2ccc(-c3ccc(C=O)o3)cc21
InChIInChI=1S/C20H23NO4/c1-19(2,3)25-18(23)21-12-20(4,5)15-8-6-13(10-16(15)21)17-9-7-14(11-22)24-17/h6-11H,12H2,1-5H3
InChIKeyUKCOSRLNJHFHGX-UHFFFAOYSA-N
XLogP4.79
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate
CID 169334378
tert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 169333280
5-(1,3,3-trimethyl-2H-indol-5-yl)furan-2-carbaldehyde
CID 169335380
tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
CID 50999112
tert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
CID 169335178
tert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
CID 169335463
tert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate
CID 169333578
tert-butyl 2-[3-(5-formylfuran-2-yl)carbazol-9-yl]acetate
CID 169334623
tert-butyl N-[3-(5-formylfuran-2-yl)phenyl]-N-methylcarbamate
CID 156536295
tert-butyl 7-chloro-5-formyl-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 145146130
tert-butyl 6-(cyclopropanecarbonyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 70980774
tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate
CID 57470253

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate (CID 169332941) is tert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)c2ccc(-c3ccc(C=O)o3)cc21.
What is the InChIKey of tert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate?
The InChIKey is UKCOSRLNJHFHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-19(2,3)25-18(23)21-12-20(4,5)15-8-6-13(10-16(15)21)17-9-7-14(11-22)24-17/h6-11H,12H2,1-5H3.
What are the key properties of tert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate?
tert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate is sourced from PubChem (CID 169332941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).