tert-butyl 3-[5-(2,2-difluoro-3-oxopropanoyl)furan-3-yl]indole-1-carboxylate

C20H17F2NO5 — CID 167219665

IUPACtert-butyl 3-[5-(2,2-difluoro-3-oxopropanoyl)furan-3-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2coc(C(=O)C(F)(F)C=O)c2)c2ccccc21
InChIInChI=1S/C20H17F2NO5/c1-19(2,3)28-18(26)23-9-14(13-6-4-5-7-15(13)23)12-8-16(27-10-12)17(25)20(21,22)11-24/h4-11H,1-3H3
InChIKeyZWUBKHQUNIWZAX-UHFFFAOYSA-N
MW389.35 g/mol
LogP4.70
Rot. Bonds4

About tert-butyl 3-[5-(2,2-difluoro-3-oxopropanoyl)furan-3-yl]indole-1-carboxylate

tert-butyl 3-[5-(2,2-difluoro-3-oxopropanoyl)furan-3-yl]indole-1-carboxylate (PubChem CID 167219665) has the molecular formula C20H17F2NO5 and a molecular weight of 389.35 g/mol. Its IUPAC name is tert-butyl 3-[5-(2,2-difluoro-3-oxopropanoyl)furan-3-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(2,2-difluoro-3-oxopropanoyl)furan-3-yl]indole-1-carboxylate
PubChem CID167219665
Molecular FormulaC20H17F2NO5
Molecular Weight389.35 g/mol
Exact Mass389.11
IUPAC Nametert-butyl 3-[5-(2,2-difluoro-3-oxopropanoyl)furan-3-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2coc(C(=O)C(F)(F)C=O)c2)c2ccccc21
InChIInChI=1S/C20H17F2NO5/c1-19(2,3)28-18(26)23-9-14(13-6-4-5-7-15(13)23)12-8-16(27-10-12)17(25)20(21,22)11-24/h4-11H,1-3H3
InChIKeyZWUBKHQUNIWZAX-UHFFFAOYSA-N
XLogP4.70
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[5-(2,2-difluoro-1-hydroxybutyl)furan-3-yl]indole-1-carboxylate
CID 167219295
tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate
CID 175951991
tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
CID 150096513
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
CID 163971727
CID 163971727
fluoro 2-amino-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]imidazo[1,2-a]pyridine-3-carboxylate
CID 162759458
tert-butyl 3-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]indole-1-carboxylate
CID 142140134
tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate
CID 135380466
tert-butyl 3-(2-methyl-1,3-oxazol-5-yl)indole-1-carboxylate
CID 10979418
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate
CID 175842843

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(2,2-difluoro-3-oxopropanoyl)furan-3-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(2,2-difluoro-3-oxopropanoyl)furan-3-yl]indole-1-carboxylate (CID 167219665) is tert-butyl 3-[5-(2,2-difluoro-3-oxopropanoyl)furan-3-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(2,2-difluoro-3-oxopropanoyl)furan-3-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(2,2-difluoro-3-oxopropanoyl)furan-3-yl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2coc(C(=O)C(F)(F)C=O)c2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[5-(2,2-difluoro-3-oxopropanoyl)furan-3-yl]indole-1-carboxylate?
The InChIKey is ZWUBKHQUNIWZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO5/c1-19(2,3)28-18(26)23-9-14(13-6-4-5-7-15(13)23)12-8-16(27-10-12)17(25)20(21,22)11-24/h4-11H,1-3H3.
What are the key properties of tert-butyl 3-[5-(2,2-difluoro-3-oxopropanoyl)furan-3-yl]indole-1-carboxylate?
tert-butyl 3-[5-(2,2-difluoro-3-oxopropanoyl)furan-3-yl]indole-1-carboxylate has a molecular weight of 389.35 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(2,2-difluoro-3-oxopropanoyl)furan-3-yl]indole-1-carboxylate is sourced from PubChem (CID 167219665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).