4-[6-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid

C27H23F2NO4 — CID 168755168

IUPAC4-[6-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
SMILESCOc1cc(-c2c(C3CCOCC3)n(-c3ccc(C(=O)O)cc3)c3cc(F)ccc23)ccc1F
InChIInChI=1S/C27H23F2NO4/c1-33-24-14-18(4-9-22(24)29)25-21-8-5-19(28)15-23(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)
InChIKeyKDGJKPVAHJTDCH-UHFFFAOYSA-N
MW463.48 g/mol
LogP6.18
Rot. Bonds5

About 4-[6-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid

4-[6-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid (PubChem CID 168755168) has the molecular formula C27H23F2NO4 and a molecular weight of 463.48 g/mol. Its IUPAC name is 4-[6-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
PubChem CID168755168
Molecular FormulaC27H23F2NO4
Molecular Weight463.48 g/mol
Exact Mass463.16
IUPAC Name4-[6-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
SMILESCOc1cc(-c2c(C3CCOCC3)n(-c3ccc(C(=O)O)cc3)c3cc(F)ccc23)ccc1F
InChIInChI=1S/C27H23F2NO4/c1-33-24-14-18(4-9-22(24)29)25-21-8-5-19(28)15-23(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)
InChIKeyKDGJKPVAHJTDCH-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

Indomethacin
CID 3715
Mrl24
CID 9958543
Indomethacin analog 1
CID 11394647
Iodoindomethacin
CID 447835
1-Benzoyl-5-methoxy-2-methylindole-3-acetic acid
CID 4177957
3-acetyl-1-(4-ethoxyphenyl)-2-methyl-1H-indol-5-yl acetate
CID 1150669
Mrl20
CID 10143056
4-fluorophenyl 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetate
CID 10813498
5-(4-Tert-Butylphenyl)-1-[4-(Propan-2-Yloxy)phenyl]-1h-Indole-2-Carboxylic Acid
CID 11510178
(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
2-{2-[1-(4-Methoxy-benzoyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-propionic acid
CID 10208548
2-{2-[1-(4-Methoxy-benzoyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-2-methyl-propionic acid
CID 10230642

Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid?
The IUPAC name of 4-[6-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid (CID 168755168) is 4-[6-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[6-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[6-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)c3cc(F)ccc23)ccc1F.
What is the InChIKey of 4-[6-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid?
The InChIKey is KDGJKPVAHJTDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO4/c1-33-24-14-18(4-9-22(24)29)25-21-8-5-19(28)15-23(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-[6-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid?
4-[6-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-[6-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid is sourced from PubChem (CID 168755168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).