3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid

C25H26FNO3 — CID 156877256

IUPAC3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3ccccc23)C1
InChIInChI=1S/C25H26FNO3/c1-25(24(28)29)14-17(15-25)22-20-4-2-3-5-21(20)27(19-8-6-18(26)7-9-19)23(22)16-10-12-30-13-11-16/h2-9,16-17H,10-15H2,1H3,(H,28,29)
InChIKeyUKKZFPYXCOETJZ-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.63
Rot. Bonds4

About 3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid

3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 156877256) has the molecular formula C25H26FNO3 and a molecular weight of 407.49 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
PubChem CID156877256
Molecular FormulaC25H26FNO3
Molecular Weight407.49 g/mol
Exact Mass407.19
IUPAC Name3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3ccccc23)C1
InChIInChI=1S/C25H26FNO3/c1-25(24(28)29)14-17(15-25)22-20-4-2-3-5-21(20)27(19-8-6-18(26)7-9-19)23(22)16-10-12-30-13-11-16/h2-9,16-17H,10-15H2,1H3,(H,28,29)
InChIKeyUKKZFPYXCOETJZ-UHFFFAOYSA-N
XLogP5.63
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid (CID 156877256) is 3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid is CC1(C(=O)O)CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3ccccc23)C1.
What is the InChIKey of 3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is UKKZFPYXCOETJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO3/c1-25(24(28)29)14-17(15-25)22-20-4-2-3-5-21(20)27(19-8-6-18(26)7-9-19)23(22)16-10-12-30-13-11-16/h2-9,16-17H,10-15H2,1H3,(H,28,29).
What are the key properties of 3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid?
3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 407.49 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 156877256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).