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

C22H21F2NO4 — CID 121447535

IUPAC4-[4-[6-(cyclopropylmethoxy)indol-1-yl]-2,6-difluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-n2ccc3ccc(OCC4CC4)cc32)cc1F
InChIInChI=1S/C22H21F2NO4/c23-18-10-16(11-19(24)22(18)28-9-1-2-21(26)27)25-8-7-15-5-6-17(12-20(15)25)29-13-14-3-4-14/h5-8,10-12,14H,1-4,9,13H2,(H,26,27)
InChIKeyHXBQNSZOUZIDCW-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.94
Rot. Bonds9

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

4-[4-[6-(cyclopropylmethoxy)indol-1-yl]-2,6-difluorophenoxy]butanoic acid (PubChem CID 121447535) has the molecular formula C22H21F2NO4 and a molecular weight of 401.41 g/mol. Its IUPAC name is 4-[4-[6-(cyclopropylmethoxy)indol-1-yl]-2,6-difluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[6-(cyclopropylmethoxy)indol-1-yl]-2,6-difluorophenoxy]butanoic acid
PubChem CID121447535
Molecular FormulaC22H21F2NO4
Molecular Weight401.41 g/mol
Exact Mass401.14
IUPAC Name4-[4-[6-(cyclopropylmethoxy)indol-1-yl]-2,6-difluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-n2ccc3ccc(OCC4CC4)cc32)cc1F
InChIInChI=1S/C22H21F2NO4/c23-18-10-16(11-19(24)22(18)28-9-1-2-21(26)27)25-8-7-15-5-6-17(12-20(15)25)29-13-14-3-4-14/h5-8,10-12,14H,1-4,9,13H2,(H,26,27)
InChIKeyHXBQNSZOUZIDCW-UHFFFAOYSA-N
XLogP4.94
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

((1S)-5-{3-[(1-methyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 24776388
2-(6-(3-(4-(4-fluorobenzoyl)phenoxy)propoxy)-1H-indol-1-yl)acetic acid
CID 11640895
3-[3,5-Difluoro-4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
CID 90406575
(Z)-4-[1-[(4-fluorophenyl)methyl]-4-methoxy-indol-3-yl]-2-hydroxy-4-oxo-but-2-enoic acid
CID 25066442
(Z)-4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 25193234
(Z)-4-[1-[(2,6-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 25193235
(Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid
CID 25193236
(Z)-4-hydroxy-4-[4-methoxy-1-[(3,4,5-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid
CID 25193237
ethyl (Z)-4-[1-[(3-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 25193325
ethyl (Z)-4-[1-[(2,3-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 25193326
ethyl (Z)-4-[1-[(2,5-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 25193327
ethyl (Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate
CID 25193426

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(cyclopropylmethoxy)indol-1-yl]-2,6-difluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-[6-(cyclopropylmethoxy)indol-1-yl]-2,6-difluorophenoxy]butanoic acid (CID 121447535) is 4-[4-[6-(cyclopropylmethoxy)indol-1-yl]-2,6-difluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[6-(cyclopropylmethoxy)indol-1-yl]-2,6-difluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-[6-(cyclopropylmethoxy)indol-1-yl]-2,6-difluorophenoxy]butanoic acid is O=C(O)CCCOc1c(F)cc(-n2ccc3ccc(OCC4CC4)cc32)cc1F.
What is the InChIKey of 4-[4-[6-(cyclopropylmethoxy)indol-1-yl]-2,6-difluorophenoxy]butanoic acid?
The InChIKey is HXBQNSZOUZIDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO4/c23-18-10-16(11-19(24)22(18)28-9-1-2-21(26)27)25-8-7-15-5-6-17(12-20(15)25)29-13-14-3-4-14/h5-8,10-12,14H,1-4,9,13H2,(H,26,27).
What are the key properties of 4-[4-[6-(cyclopropylmethoxy)indol-1-yl]-2,6-difluorophenoxy]butanoic acid?
4-[4-[6-(cyclopropylmethoxy)indol-1-yl]-2,6-difluorophenoxy]butanoic acid has a molecular weight of 401.41 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(cyclopropylmethoxy)indol-1-yl]-2,6-difluorophenoxy]butanoic acid is sourced from PubChem (CID 121447535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).