4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid

C27H23F2NO4 — CID 168755170

IUPAC4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
SMILESCOc1cc(-c2c(C3CCOCC3)n(-c3ccc(C(=O)O)cc3)c3ccc(F)cc23)ccc1F
InChIInChI=1S/C27H23F2NO4/c1-33-24-14-18(4-8-22(24)29)25-21-15-19(28)5-9-23(21)30(26(25)16-10-12-34-13-11-16)20-6-2-17(3-7-20)27(31)32/h2-9,14-16H,10-13H2,1H3,(H,31,32)
InChIKeyUTHTZFONCYZDLO-UHFFFAOYSA-N
MW463.48 g/mol
LogP6.18
Rot. Bonds5

About 4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid

4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid (PubChem CID 168755170) has the molecular formula C27H23F2NO4 and a molecular weight of 463.48 g/mol. Its IUPAC name is 4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
PubChem CID168755170
Molecular FormulaC27H23F2NO4
Molecular Weight463.48 g/mol
Exact Mass463.16
IUPAC Name4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
SMILESCOc1cc(-c2c(C3CCOCC3)n(-c3ccc(C(=O)O)cc3)c3ccc(F)cc23)ccc1F
InChIInChI=1S/C27H23F2NO4/c1-33-24-14-18(4-8-22(24)29)25-21-15-19(28)5-9-23(21)30(26(25)16-10-12-34-13-11-16)20-6-2-17(3-7-20)27(31)32/h2-9,14-16H,10-13H2,1H3,(H,31,32)
InChIKeyUTHTZFONCYZDLO-UHFFFAOYSA-N
XLogP6.18
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid
CID 156879001
3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156879244
4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid
CID 168755196
4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 160972460
4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878251
4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
CID 168755136
CID 155734743
CID 155734743
ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 155734535
3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid
CID 166780112
1-(4-fluorophenyl)-2-(oxan-4-yl)-3-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[3,4-f]indole
CID 158446265
4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid
CID 156878951
(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 155318290

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid?
The IUPAC name of 4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid (CID 168755170) is 4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid is COc1cc(-c2c(C3CCOCC3)n(-c3ccc(C(=O)O)cc3)c3ccc(F)cc23)ccc1F.
What is the InChIKey of 4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid?
The InChIKey is UTHTZFONCYZDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO4/c1-33-24-14-18(4-8-22(24)29)25-21-15-19(28)5-9-23(21)30(26(25)16-10-12-34-13-11-16)20-6-2-17(3-7-20)27(31)32/h2-9,14-16H,10-13H2,1H3,(H,31,32).
What are the key properties of 4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid?
4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid has a molecular weight of 463.48 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid is sourced from PubChem (CID 168755170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).