3-[4-[[1-[2-[4-(dimethylamino)phenyl]acetyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal

C28H29FN2O3 — CID 89062978

IUPAC3-[4-[[1-[2-[4-(dimethylamino)phenyl]acetyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal
SMILESCN(C)c1ccc(CC(=O)N2CCc3cccc(COc4ccc(CCC=O)c(F)c4)c32)cc1
InChIInChI=1S/C28H29FN2O3/c1-30(2)24-11-8-20(9-12-24)17-27(33)31-15-14-22-5-3-6-23(28(22)31)19-34-25-13-10-21(7-4-16-32)26(29)18-25/h3,5-6,8-13,16,18H,4,7,14-15,17,19H2,1-2H3
InChIKeyWXKGBMOUBYSCHR-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.73
Rot. Bonds9

About 3-[4-[[1-[2-[4-(dimethylamino)phenyl]acetyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal

3-[4-[[1-[2-[4-(dimethylamino)phenyl]acetyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal (PubChem CID 89062978) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is 3-[4-[[1-[2-[4-(dimethylamino)phenyl]acetyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal.

Molecular Properties

Compound Name3-[4-[[1-[2-[4-(dimethylamino)phenyl]acetyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal
PubChem CID89062978
Molecular FormulaC28H29FN2O3
Molecular Weight460.55 g/mol
Exact Mass460.22
IUPAC Name3-[4-[[1-[2-[4-(dimethylamino)phenyl]acetyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal
SMILESCN(C)c1ccc(CC(=O)N2CCc3cccc(COc4ccc(CCC=O)c(F)c4)c32)cc1
InChIInChI=1S/C28H29FN2O3/c1-30(2)24-11-8-20(9-12-24)17-27(33)31-15-14-22-5-3-6-23(28(22)31)19-34-25-13-10-21(7-4-16-32)26(29)18-25/h3,5-6,8-13,16,18H,4,7,14-15,17,19H2,1-2H3
InChIKeyWXKGBMOUBYSCHR-UHFFFAOYSA-N
XLogP4.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[2-fluoro-4-[(1-propanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanal
CID 89062971
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
2-(4-ethoxyphenyl)-1-(7-fluoro-2,3-dihydroindol-1-yl)ethanone
CID 110743982
3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal
CID 89063110
3-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal
CID 89063038
3-[4-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid
CID 59368625
3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanal
CID 89062888
3-[4-[(1-butyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal
CID 89062958
3-(4-ethoxy-2-fluorophenyl)propanal
CID 117286118

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[2-[4-(dimethylamino)phenyl]acetyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal?
The IUPAC name of 3-[4-[[1-[2-[4-(dimethylamino)phenyl]acetyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal (CID 89062978) is 3-[4-[[1-[2-[4-(dimethylamino)phenyl]acetyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal.
What is the SMILES notation for 3-[4-[[1-[2-[4-(dimethylamino)phenyl]acetyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal?
The canonical SMILES for 3-[4-[[1-[2-[4-(dimethylamino)phenyl]acetyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal is CN(C)c1ccc(CC(=O)N2CCc3cccc(COc4ccc(CCC=O)c(F)c4)c32)cc1.
What is the InChIKey of 3-[4-[[1-[2-[4-(dimethylamino)phenyl]acetyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal?
The InChIKey is WXKGBMOUBYSCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-30(2)24-11-8-20(9-12-24)17-27(33)31-15-14-22-5-3-6-23(28(22)31)19-34-25-13-10-21(7-4-16-32)26(29)18-25/h3,5-6,8-13,16,18H,4,7,14-15,17,19H2,1-2H3.
What are the key properties of 3-[4-[[1-[2-[4-(dimethylamino)phenyl]acetyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal?
3-[4-[[1-[2-[4-(dimethylamino)phenyl]acetyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal has a molecular weight of 460.55 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[2-[4-(dimethylamino)phenyl]acetyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal is sourced from PubChem (CID 89062978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).