2-[1-[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]benzoyl]-2-methylindol-4-yl]acetic acid

C27H22FNO6 — CID 22939064

IUPAC2-[1-[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
SMILESCc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2COc3c(F)cccc3O2)cc1
InChIInChI=1S/C27H22FNO6/c1-16-12-21-18(13-25(30)31)4-2-6-23(21)29(16)27(32)17-8-10-19(11-9-17)33-14-20-15-34-26-22(28)5-3-7-24(26)35-20/h2-12,20H,13-15H2,1H3,(H,30,31)
InChIKeyYNBFDPBYEWCIBM-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.62
Rot. Bonds6

About 2-[1-[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]benzoyl]-2-methylindol-4-yl]acetic acid

2-[1-[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]benzoyl]-2-methylindol-4-yl]acetic acid (PubChem CID 22939064) has the molecular formula C27H22FNO6 and a molecular weight of 475.47 g/mol. Its IUPAC name is 2-[1-[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]benzoyl]-2-methylindol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
PubChem CID22939064
Molecular FormulaC27H22FNO6
Molecular Weight475.47 g/mol
Exact Mass475.14
IUPAC Name2-[1-[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
SMILESCc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2COc3c(F)cccc3O2)cc1
InChIInChI=1S/C27H22FNO6/c1-16-12-21-18(13-25(30)31)4-2-6-23(21)29(16)27(32)17-8-10-19(11-9-17)33-14-20-15-34-26-22(28)5-3-7-24(26)35-20/h2-12,20H,13-15H2,1H3,(H,30,31)
InChIKeyYNBFDPBYEWCIBM-UHFFFAOYSA-N
XLogP4.62
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]benzoyl]-2-methylindol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]benzoyl]-2-methylindol-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]benzoyl]-2-methylindol-4-yl]acetic acid (CID 22939064) is 2-[1-[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]benzoyl]-2-methylindol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]benzoyl]-2-methylindol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]benzoyl]-2-methylindol-4-yl]acetic acid is Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2COc3c(F)cccc3O2)cc1.
What is the InChIKey of 2-[1-[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]benzoyl]-2-methylindol-4-yl]acetic acid?
The InChIKey is YNBFDPBYEWCIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO6/c1-16-12-21-18(13-25(30)31)4-2-6-23(21)29(16)27(32)17-8-10-19(11-9-17)33-14-20-15-34-26-22(28)5-3-7-24(26)35-20/h2-12,20H,13-15H2,1H3,(H,30,31).
What are the key properties of 2-[1-[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]benzoyl]-2-methylindol-4-yl]acetic acid?
2-[1-[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]benzoyl]-2-methylindol-4-yl]acetic acid has a molecular weight of 475.47 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]benzoyl]-2-methylindol-4-yl]acetic acid is sourced from PubChem (CID 22939064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).