ethyl 3-[4-[(1-benzyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoate

C27H28FNO3 — CID 59368728

IUPACethyl 3-[4-[(1-benzyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cccc3c2N(Cc2ccccc2)CC3)cc1F
InChIInChI=1S/C27H28FNO3/c1-2-31-26(30)14-12-21-11-13-24(17-25(21)28)32-19-23-10-6-9-22-15-16-29(27(22)23)18-20-7-4-3-5-8-20/h3-11,13,17H,2,12,14-16,18-19H2,1H3
InChIKeyGNNBKMXGGGUELX-UHFFFAOYSA-N
MW433.52 g/mol
LogP5.46
Rot. Bonds9

About ethyl 3-[4-[(1-benzyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoate

ethyl 3-[4-[(1-benzyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoate (PubChem CID 59368728) has the molecular formula C27H28FNO3 and a molecular weight of 433.52 g/mol. Its IUPAC name is ethyl 3-[4-[(1-benzyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(1-benzyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoate
PubChem CID59368728
Molecular FormulaC27H28FNO3
Molecular Weight433.52 g/mol
Exact Mass433.21
IUPAC Nameethyl 3-[4-[(1-benzyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cccc3c2N(Cc2ccccc2)CC3)cc1F
InChIInChI=1S/C27H28FNO3/c1-2-31-26(30)14-12-21-11-13-24(17-25(21)28)32-19-23-10-6-9-22-15-16-29(27(22)23)18-20-7-4-3-5-8-20/h3-11,13,17H,2,12,14-16,18-19H2,1H3
InChIKeyGNNBKMXGGGUELX-UHFFFAOYSA-N
XLogP5.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[4-[(1-benzyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoate with MolForge

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Related Compounds

1-[3-(4-Methoxyphenyl)propanoyl]indoline
CID 898384
ethyl (2Z)-2-[5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetate
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3,3-Difluoro-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]indol-2-one
CID 141372253
(E)-4-(3-(indolin-1-yl)-3-oxoprop-1-en-1-yl)phenyl 2-fluorobenzoate
CID 7165796
Ethyl 3-(4-(benzyloxy)phenyl)-3-((4-fluoro-phenyl)amino)propanoate
CID 75092145
4-[2,6-difluoro-4-(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)phenoxy]butanoic acid
CID 121447459
1-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-3H-indol-2-one
CID 139259110
1-benzyl-7-fluoro-3-[(3-methoxyphenyl)methyl]-3H-indol-2-one
CID 139259312
5-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]-1-ethyl-3H-indol-2-one
CID 172442004
5-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]-1-ethyl-3H-indol-2-one
CID 172457708
2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-methylphenyl)ethyl]acetamide
CID 22960545
Ethyl 3-[3,5-difluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]propanoate
CID 23136360

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(1-benzyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[(1-benzyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoate (CID 59368728) is ethyl 3-[4-[(1-benzyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(1-benzyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[(1-benzyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(OCc2cccc3c2N(Cc2ccccc2)CC3)cc1F.
What is the InChIKey of ethyl 3-[4-[(1-benzyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoate?
The InChIKey is GNNBKMXGGGUELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO3/c1-2-31-26(30)14-12-21-11-13-24(17-25(21)28)32-19-23-10-6-9-22-15-16-29(27(22)23)18-20-7-4-3-5-8-20/h3-11,13,17H,2,12,14-16,18-19H2,1H3.
What are the key properties of ethyl 3-[4-[(1-benzyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoate?
ethyl 3-[4-[(1-benzyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoate has a molecular weight of 433.52 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(1-benzyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoate is sourced from PubChem (CID 59368728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).