4-[4-[1-(cyclopropylmethyl)indol-6-yl]-2,6-difluorophenoxy]butanoic acid

C22H21F2NO3 — CID 121447432

IUPAC4-[4-[1-(cyclopropylmethyl)indol-6-yl]-2,6-difluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2ccc3ccn(CC4CC4)c3c2)cc1F
InChIInChI=1S/C22H21F2NO3/c23-18-10-17(11-19(24)22(18)28-9-1-2-21(26)27)16-6-5-15-7-8-25(20(15)12-16)13-14-3-4-14/h5-8,10-12,14H,1-4,9,13H2,(H,26,27)
InChIKeyQKBUFOSPHHRGPT-UHFFFAOYSA-N
MW385.41 g/mol
LogP5.24
Rot. Bonds8

About 4-[4-[1-(cyclopropylmethyl)indol-6-yl]-2,6-difluorophenoxy]butanoic acid

4-[4-[1-(cyclopropylmethyl)indol-6-yl]-2,6-difluorophenoxy]butanoic acid (PubChem CID 121447432) has the molecular formula C22H21F2NO3 and a molecular weight of 385.41 g/mol. Its IUPAC name is 4-[4-[1-(cyclopropylmethyl)indol-6-yl]-2,6-difluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[1-(cyclopropylmethyl)indol-6-yl]-2,6-difluorophenoxy]butanoic acid
PubChem CID121447432
Molecular FormulaC22H21F2NO3
Molecular Weight385.41 g/mol
Exact Mass385.15
IUPAC Name4-[4-[1-(cyclopropylmethyl)indol-6-yl]-2,6-difluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2ccc3ccn(CC4CC4)c3c2)cc1F
InChIInChI=1S/C22H21F2NO3/c23-18-10-17(11-19(24)22(18)28-9-1-2-21(26)27)16-6-5-15-7-8-25(20(15)12-16)13-14-3-4-14/h5-8,10-12,14H,1-4,9,13H2,(H,26,27)
InChIKeyQKBUFOSPHHRGPT-UHFFFAOYSA-N
XLogP5.24
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.41
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(cyclopropylmethyl)indol-6-yl]-2,6-difluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-[1-(cyclopropylmethyl)indol-6-yl]-2,6-difluorophenoxy]butanoic acid (CID 121447432) is 4-[4-[1-(cyclopropylmethyl)indol-6-yl]-2,6-difluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[1-(cyclopropylmethyl)indol-6-yl]-2,6-difluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-[1-(cyclopropylmethyl)indol-6-yl]-2,6-difluorophenoxy]butanoic acid is O=C(O)CCCOc1c(F)cc(-c2ccc3ccn(CC4CC4)c3c2)cc1F.
What is the InChIKey of 4-[4-[1-(cyclopropylmethyl)indol-6-yl]-2,6-difluorophenoxy]butanoic acid?
The InChIKey is QKBUFOSPHHRGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO3/c23-18-10-17(11-19(24)22(18)28-9-1-2-21(26)27)16-6-5-15-7-8-25(20(15)12-16)13-14-3-4-14/h5-8,10-12,14H,1-4,9,13H2,(H,26,27).
What are the key properties of 4-[4-[1-(cyclopropylmethyl)indol-6-yl]-2,6-difluorophenoxy]butanoic acid?
4-[4-[1-(cyclopropylmethyl)indol-6-yl]-2,6-difluorophenoxy]butanoic acid has a molecular weight of 385.41 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(cyclopropylmethyl)indol-6-yl]-2,6-difluorophenoxy]butanoic acid is sourced from PubChem (CID 121447432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).