3-[2-fluoro-4-[(1-propanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanal

C21H22FNO3 — CID 89062971

IUPAC3-[2-fluoro-4-[(1-propanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanal
SMILESCCC(=O)N1CCc2cccc(COc3ccc(CCC=O)c(F)c3)c21
InChIInChI=1S/C21H22FNO3/c1-2-20(25)23-11-10-16-5-3-6-17(21(16)23)14-26-18-9-8-15(7-4-12-24)19(22)13-18/h3,5-6,8-9,12-13H,2,4,7,10-11,14H2,1H3
InChIKeyCYOJMHADTYSWIM-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.84
Rot. Bonds7

About 3-[2-fluoro-4-[(1-propanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanal

3-[2-fluoro-4-[(1-propanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanal (PubChem CID 89062971) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(1-propanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanal.

Molecular Properties

Compound Name3-[2-fluoro-4-[(1-propanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanal
PubChem CID89062971
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name3-[2-fluoro-4-[(1-propanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanal
SMILESCCC(=O)N1CCc2cccc(COc3ccc(CCC=O)c(F)c3)c21
InChIInChI=1S/C21H22FNO3/c1-2-20(25)23-11-10-16-5-3-6-17(21(16)23)14-26-18-9-8-15(7-4-12-24)19(22)13-18/h3,5-6,8-9,12-13H,2,4,7,10-11,14H2,1H3
InChIKeyCYOJMHADTYSWIM-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[1-[2-[4-(dimethylamino)phenyl]acetyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal
CID 89062978
3-[4-[[1-(cyclopropylmethyl)-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal
CID 89063108
3-[2-fluoro-4-[[1-(2-piperazin-1-ylacetyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid
CID 143684204
3-[2-fluoro-4-[[1-(3-piperidin-1-ylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid
CID 59369161
3-[4-[(1-benzoyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoic acid
CID 59369204
3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal
CID 89063110
3-(4-ethoxy-2-fluorophenyl)propanal
CID 117286118
3-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal
CID 89063038
2-(4-ethoxyphenyl)-1-(7-fluoro-2,3-dihydroindol-1-yl)ethanone
CID 110743982
3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanal
CID 89062888
1-(7-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 23566601
3-[4-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid
CID 59368625

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[(1-propanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanal?
The IUPAC name of 3-[2-fluoro-4-[(1-propanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanal (CID 89062971) is 3-[2-fluoro-4-[(1-propanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanal.
What is the SMILES notation for 3-[2-fluoro-4-[(1-propanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanal?
The canonical SMILES for 3-[2-fluoro-4-[(1-propanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanal is CCC(=O)N1CCc2cccc(COc3ccc(CCC=O)c(F)c3)c21.
What is the InChIKey of 3-[2-fluoro-4-[(1-propanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanal?
The InChIKey is CYOJMHADTYSWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-2-20(25)23-11-10-16-5-3-6-17(21(16)23)14-26-18-9-8-15(7-4-12-24)19(22)13-18/h3,5-6,8-9,12-13H,2,4,7,10-11,14H2,1H3.
What are the key properties of 3-[2-fluoro-4-[(1-propanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanal?
3-[2-fluoro-4-[(1-propanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanal has a molecular weight of 355.41 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[(1-propanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanal is sourced from PubChem (CID 89062971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).