4-[2,6-difluoro-4-(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)phenoxy]butanoic acid

C22H22F3NO5 — CID 121447459

IUPAC4-[2,6-difluoro-4-(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)phenoxy]butanoic acid
SMILESCOC(=O)N1c2c(cc(F)cc2-c2cc(F)c(OCCCC(=O)O)c(F)c2)CC1(C)C
InChIInChI=1S/C22H22F3NO5/c1-22(2)11-13-7-14(23)10-15(19(13)26(22)21(29)30-3)12-8-16(24)20(17(25)9-12)31-6-4-5-18(27)28/h7-10H,4-6,11H2,1-3H3,(H,27,28)
InChIKeyVCPRVMNETDPRCN-UHFFFAOYSA-N
MW437.41 g/mol
LogP4.92
Rot. Bonds6

About 4-[2,6-difluoro-4-(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)phenoxy]butanoic acid

4-[2,6-difluoro-4-(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)phenoxy]butanoic acid (PubChem CID 121447459) has the molecular formula C22H22F3NO5 and a molecular weight of 437.41 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2,6-difluoro-4-(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)phenoxy]butanoic acid
PubChem CID121447459
Molecular FormulaC22H22F3NO5
Molecular Weight437.41 g/mol
Exact Mass437.15
IUPAC Name4-[2,6-difluoro-4-(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)phenoxy]butanoic acid
SMILESCOC(=O)N1c2c(cc(F)cc2-c2cc(F)c(OCCCC(=O)O)c(F)c2)CC1(C)C
InChIInChI=1S/C22H22F3NO5/c1-22(2)11-13-7-14(23)10-15(19(13)26(22)21(29)30-3)12-8-16(24)20(17(25)9-12)31-6-4-5-18(27)28/h7-10H,4-6,11H2,1-3H3,(H,27,28)
InChIKeyVCPRVMNETDPRCN-UHFFFAOYSA-N
XLogP4.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 54.92
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

4-[2,6-Difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-4-yl)phenoxy]butanoic acid
CID 121447361
4-[2,6-Difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)phenoxy]butanoic acid
CID 121447362
3-[4-[(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 58566379
3-(4-((5-Fluoro-2,2-dimethylindolin-7-yl)methoxy)-2,3-dimethylphenyl)propanoic acid
CID 58566390
3-(4-((5-Fluoro-1,2,2-trimethylindolin-7-yl)methoxy)-2,3-dimethylphenyl)propanoic acid
CID 58566577
3-[4-[[1-[(2,6-Difluorophenyl)methyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid
CID 59368558
3-[2-Fluoro-4-[[1-(2-phenylethyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid
CID 59368568
3-[2-Fluoro-4-[[1-(3-phenylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid
CID 59368644
Tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]-2,3-dihydroindole-1-carboxylate
CID 59368651
Ethyl 3-[2-fluoro-4-[(1-propyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoate
CID 59368680
Ethyl 3-[4-[(1-benzyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoate
CID 59368728
3-[2-Fluoro-4-[(1-propyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoic acid
CID 59368758

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)phenoxy]butanoic acid?
The IUPAC name of 4-[2,6-difluoro-4-(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)phenoxy]butanoic acid (CID 121447459) is 4-[2,6-difluoro-4-(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[2,6-difluoro-4-(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)phenoxy]butanoic acid?
The canonical SMILES for 4-[2,6-difluoro-4-(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)phenoxy]butanoic acid is COC(=O)N1c2c(cc(F)cc2-c2cc(F)c(OCCCC(=O)O)c(F)c2)CC1(C)C.
What is the InChIKey of 4-[2,6-difluoro-4-(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)phenoxy]butanoic acid?
The InChIKey is VCPRVMNETDPRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO5/c1-22(2)11-13-7-14(23)10-15(19(13)26(22)21(29)30-3)12-8-16(24)20(17(25)9-12)31-6-4-5-18(27)28/h7-10H,4-6,11H2,1-3H3,(H,27,28).
What are the key properties of 4-[2,6-difluoro-4-(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)phenoxy]butanoic acid?
4-[2,6-difluoro-4-(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)phenoxy]butanoic acid has a molecular weight of 437.41 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)phenoxy]butanoic acid is sourced from PubChem (CID 121447459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).