3-[2-fluoro-4-[[1-(3-piperidin-1-ylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid

C26H31FN2O4 — CID 59369161

IUPAC3-[2-fluoro-4-[[1-(3-piperidin-1-ylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc3c2N(C(=O)CCN2CCCCC2)CC3)cc1F
InChIInChI=1S/C26H31FN2O4/c27-23-17-22(9-7-19(23)8-10-25(31)32)33-18-21-6-4-5-20-11-16-29(26(20)21)24(30)12-15-28-13-2-1-3-14-28/h4-7,9,17H,1-3,8,10-16,18H2,(H,31,32)
InChIKeyWQZZZDSKSCJYDQ-UHFFFAOYSA-N
MW454.54 g/mol
LogP4.19
Rot. Bonds9

About 3-[2-fluoro-4-[[1-(3-piperidin-1-ylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid

3-[2-fluoro-4-[[1-(3-piperidin-1-ylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid (PubChem CID 59369161) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[1-(3-piperidin-1-ylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[1-(3-piperidin-1-ylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid
PubChem CID59369161
Molecular FormulaC26H31FN2O4
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC Name3-[2-fluoro-4-[[1-(3-piperidin-1-ylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc3c2N(C(=O)CCN2CCCCC2)CC3)cc1F
InChIInChI=1S/C26H31FN2O4/c27-23-17-22(9-7-19(23)8-10-25(31)32)33-18-21-6-4-5-20-11-16-29(26(20)21)24(30)12-15-28-13-2-1-3-14-28/h4-7,9,17H,1-3,8,10-16,18H2,(H,31,32)
InChIKeyWQZZZDSKSCJYDQ-UHFFFAOYSA-N
XLogP4.19
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-fluoro-4-[[1-(3-piperidin-1-ylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

3-[2-fluoro-4-[[1-(2-piperazin-1-ylacetyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid
CID 143684204
3-[4-[(1-benzoyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoic acid
CID 59369204
3-[2-fluoro-4-[(1-propanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanal
CID 89062971
3-[4-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid
CID 59368625
3-[4-[[1-[2-[4-(dimethylamino)phenyl]acetyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal
CID 89062978
1-(7-amino-2,3-dihydroindol-1-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 114455890
3-[4-[[1-(cyclopropylmethyl)-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal
CID 89063108
1-(7-fluoro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one
CID 110725149
ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate
CID 59368702
3-(1-cyclohexyl-2,3-dihydroindol-7-yl)propanoic acid
CID 117118529
3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid
CID 59368692
3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 102877392

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[1-(3-piperidin-1-ylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[1-(3-piperidin-1-ylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid (CID 59369161) is 3-[2-fluoro-4-[[1-(3-piperidin-1-ylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[1-(3-piperidin-1-ylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[1-(3-piperidin-1-ylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2cccc3c2N(C(=O)CCN2CCCCC2)CC3)cc1F.
What is the InChIKey of 3-[2-fluoro-4-[[1-(3-piperidin-1-ylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid?
The InChIKey is WQZZZDSKSCJYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O4/c27-23-17-22(9-7-19(23)8-10-25(31)32)33-18-21-6-4-5-20-11-16-29(26(20)21)24(30)12-15-28-13-2-1-3-14-28/h4-7,9,17H,1-3,8,10-16,18H2,(H,31,32).
What are the key properties of 3-[2-fluoro-4-[[1-(3-piperidin-1-ylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid?
3-[2-fluoro-4-[[1-(3-piperidin-1-ylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid has a molecular weight of 454.54 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[1-(3-piperidin-1-ylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 59369161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).