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

C26H28FNO3 — CID 156877215

IUPAC3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C3CC(C)(C(=O)O)C3)c3ccccc32)ccc1F
InChIInChI=1S/C26H28FNO3/c1-16-13-19(7-8-21(16)27)28-22-6-4-3-5-20(22)23(18-14-26(2,15-18)25(29)30)24(28)17-9-11-31-12-10-17/h3-8,13,17-18H,9-12,14-15H2,1-2H3,(H,29,30)
InChIKeyIIUQVRDOTMZFNW-UHFFFAOYSA-N
MW421.51 g/mol
LogP5.94
Rot. Bonds4

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

3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 156877215) has the molecular formula C26H28FNO3 and a molecular weight of 421.51 g/mol. Its IUPAC name is 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
PubChem CID156877215
Molecular FormulaC26H28FNO3
Molecular Weight421.51 g/mol
Exact Mass421.21
IUPAC Name3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C3CC(C)(C(=O)O)C3)c3ccccc32)ccc1F
InChIInChI=1S/C26H28FNO3/c1-16-13-19(7-8-21(16)27)28-22-6-4-3-5-20(22)23(18-14-26(2,15-18)25(29)30)24(28)17-9-11-31-12-10-17/h3-8,13,17-18H,9-12,14-15H2,1-2H3,(H,29,30)
InChIKeyIIUQVRDOTMZFNW-UHFFFAOYSA-N
XLogP5.94
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid (CID 156877215) is 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid is Cc1cc(-n2c(C3CCOCC3)c(C3CC(C)(C(=O)O)C3)c3ccccc32)ccc1F.
What is the InChIKey of 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is IIUQVRDOTMZFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO3/c1-16-13-19(7-8-21(16)27)28-22-6-4-3-5-20(22)23(18-14-26(2,15-18)25(29)30)24(28)17-9-11-31-12-10-17/h3-8,13,17-18H,9-12,14-15H2,1-2H3,(H,29,30).
What are the key properties of 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid?
3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 421.51 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 156877215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).