3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid

C27H23F2NO4 — CID 166780112

IUPAC3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(-c3cc(C(=O)O)ccc3O)c3ccc(F)cc32)ccc1F
InChIInChI=1S/C27H23F2NO4/c1-15-12-19(4-6-22(15)29)30-23-14-18(28)3-5-20(23)25(26(30)16-8-10-34-11-9-16)21-13-17(27(32)33)2-7-24(21)31/h2-7,12-14,16,31H,8-11H2,1H3,(H,32,33)
InChIKeyAYSAVSSMXGSPES-UHFFFAOYSA-N
MW463.48 g/mol
LogP6.18
Rot. Bonds4

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

3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid (PubChem CID 166780112) has the molecular formula C27H23F2NO4 and a molecular weight of 463.48 g/mol. Its IUPAC name is 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid
PubChem CID166780112
Molecular FormulaC27H23F2NO4
Molecular Weight463.48 g/mol
Exact Mass463.16
IUPAC Name3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(-c3cc(C(=O)O)ccc3O)c3ccc(F)cc32)ccc1F
InChIInChI=1S/C27H23F2NO4/c1-15-12-19(4-6-22(15)29)30-23-14-18(28)3-5-20(23)25(26(30)16-8-10-34-11-9-16)21-13-17(27(32)33)2-7-24(21)31/h2-7,12-14,16,31H,8-11H2,1H3,(H,32,33)
InChIKeyAYSAVSSMXGSPES-UHFFFAOYSA-N
XLogP6.18
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid (CID 166780112) is 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid is Cc1cc(-n2c(C3CCOCC3)c(-c3cc(C(=O)O)ccc3O)c3ccc(F)cc32)ccc1F.
What is the InChIKey of 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid?
The InChIKey is AYSAVSSMXGSPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO4/c1-15-12-19(4-6-22(15)29)30-23-14-18(28)3-5-20(23)25(26(30)16-8-10-34-11-9-16)21-13-17(27(32)33)2-7-24(21)31/h2-7,12-14,16,31H,8-11H2,1H3,(H,32,33).
What are the key properties of 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid?
3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid has a molecular weight of 463.48 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid is sourced from PubChem (CID 166780112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).