tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]-2,3-dihydroindole-1-carboxylate

C25H30FNO5 — CID 59368651

IUPACtert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)CCc1ccc(OCc2cccc3c2N(C(=O)OC(C)(C)C)CC3)cc1F
InChIInChI=1S/C25H30FNO5/c1-5-30-22(28)12-10-17-9-11-20(15-21(17)26)31-16-19-8-6-7-18-13-14-27(23(18)19)24(29)32-25(2,3)4/h6-9,11,15H,5,10,12-14,16H2,1-4H3
InChIKeyGVGBJRVQXNHYTA-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.20
Rot. Bonds7

About tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 59368651) has the molecular formula C25H30FNO5 and a molecular weight of 443.52 g/mol. Its IUPAC name is tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]-2,3-dihydroindole-1-carboxylate
PubChem CID59368651
Molecular FormulaC25H30FNO5
Molecular Weight443.52 g/mol
Exact Mass443.21
IUPAC Nametert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)CCc1ccc(OCc2cccc3c2N(C(=O)OC(C)(C)C)CC3)cc1F
InChIInChI=1S/C25H30FNO5/c1-5-30-22(28)12-10-17-9-11-20(15-21(17)26)31-16-19-8-6-7-18-13-14-27(23(18)19)24(29)32-25(2,3)4/h6-9,11,15H,5,10,12-14,16H2,1-4H3
InChIKeyGVGBJRVQXNHYTA-UHFFFAOYSA-N
XLogP5.20
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

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CID 2971574
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CID 3157311
[1-(2,3-Dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24686256
methyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate
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4-methylphenyl 4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutanoate
CID 729884
1-(2,3-Dihydroindol-1-yl)-2-(4-methoxyphenyl)ethanone
CID 669075
ethyl (2Z)-2-[5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetate
CID 145992040
1-(2,3-Dihydroindol-1-yl)-3-(2-fluorophenoxy)propan-1-one
CID 2430524
(E)-4-(3-(indolin-1-yl)-3-oxoprop-1-en-1-yl)phenyl 2-fluorobenzoate
CID 7165796
1'-[2-(4-Ethoxyphenyl)acetyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidin]-2-one
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4-[2,6-difluoro-4-(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)phenoxy]butanoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]-2,3-dihydroindole-1-carboxylate (CID 59368651) is tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]-2,3-dihydroindole-1-carboxylate is CCOC(=O)CCc1ccc(OCc2cccc3c2N(C(=O)OC(C)(C)C)CC3)cc1F.
What is the InChIKey of tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is GVGBJRVQXNHYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO5/c1-5-30-22(28)12-10-17-9-11-20(15-21(17)26)31-16-19-8-6-7-18-13-14-27(23(18)19)24(29)32-25(2,3)4/h6-9,11,15H,5,10,12-14,16H2,1-4H3.
What are the key properties of tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 443.52 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 59368651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).