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

C24H28FN3O4 — CID 143684204

IUPAC3-[2-fluoro-4-[[1-(2-piperazin-1-ylacetyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc3c2N(C(=O)CN2CCNCC2)CC3)cc1F
InChIInChI=1S/C24H28FN3O4/c25-21-14-20(6-4-17(21)5-7-23(30)31)32-16-19-3-1-2-18-8-11-28(24(18)19)22(29)15-27-12-9-26-10-13-27/h1-4,6,14,26H,5,7-13,15-16H2,(H,30,31)
InChIKeyXPHFYRBOBNXURR-UHFFFAOYSA-N
MW441.50 g/mol
LogP2.22
Rot. Bonds8

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

3-[2-fluoro-4-[[1-(2-piperazin-1-ylacetyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid (PubChem CID 143684204) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[1-(2-piperazin-1-ylacetyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[1-(2-piperazin-1-ylacetyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid
PubChem CID143684204
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Name3-[2-fluoro-4-[[1-(2-piperazin-1-ylacetyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc3c2N(C(=O)CN2CCNCC2)CC3)cc1F
InChIInChI=1S/C24H28FN3O4/c25-21-14-20(6-4-17(21)5-7-23(30)31)32-16-19-3-1-2-18-8-11-28(24(18)19)22(29)15-27-12-9-26-10-13-27/h1-4,6,14,26H,5,7-13,15-16H2,(H,30,31)
InChIKeyXPHFYRBOBNXURR-UHFFFAOYSA-N
XLogP2.22
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[1-(2-piperazin-1-ylacetyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[1-(2-piperazin-1-ylacetyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid (CID 143684204) is 3-[2-fluoro-4-[[1-(2-piperazin-1-ylacetyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[1-(2-piperazin-1-ylacetyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[1-(2-piperazin-1-ylacetyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2cccc3c2N(C(=O)CN2CCNCC2)CC3)cc1F.
What is the InChIKey of 3-[2-fluoro-4-[[1-(2-piperazin-1-ylacetyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid?
The InChIKey is XPHFYRBOBNXURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4/c25-21-14-20(6-4-17(21)5-7-23(30)31)32-16-19-3-1-2-18-8-11-28(24(18)19)22(29)15-27-12-9-26-10-13-27/h1-4,6,14,26H,5,7-13,15-16H2,(H,30,31).
What are the key properties of 3-[2-fluoro-4-[[1-(2-piperazin-1-ylacetyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid?
3-[2-fluoro-4-[[1-(2-piperazin-1-ylacetyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid has a molecular weight of 441.50 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[1-(2-piperazin-1-ylacetyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 143684204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).