2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid

C28H24FNO5 — CID 56681899

IUPAC2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid
SMILESCc1cc(OC[C@@H]2COc3ccccc32)ccc1C(=O)n1c(C)c(CC(=O)O)c2cc(F)ccc21
InChIInChI=1S/C28H24FNO5/c1-16-11-20(34-14-18-15-35-26-6-4-3-5-22(18)26)8-9-21(16)28(33)30-17(2)23(13-27(31)32)24-12-19(29)7-10-25(24)30/h3-12,18H,13-15H2,1-2H3,(H,31,32)/t18-/m1/s1
InChIKeyNVDILWSBQQABQM-GOSISDBHSA-N
MW473.50 g/mol
LogP5.27
Rot. Bonds6

About 2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid

2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid (PubChem CID 56681899) has the molecular formula C28H24FNO5 and a molecular weight of 473.50 g/mol. Its IUPAC name is 2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid
PubChem CID56681899
Molecular FormulaC28H24FNO5
Molecular Weight473.50 g/mol
Exact Mass473.16
IUPAC Name2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid
SMILESCc1cc(OC[C@@H]2COc3ccccc32)ccc1C(=O)n1c(C)c(CC(=O)O)c2cc(F)ccc21
InChIInChI=1S/C28H24FNO5/c1-16-11-20(34-14-18-15-35-26-6-4-3-5-22(18)26)8-9-21(16)28(33)30-17(2)23(13-27(31)32)24-12-19(29)7-10-25(24)30/h3-12,18H,13-15H2,1-2H3,(H,31,32)/t18-/m1/s1
InChIKeyNVDILWSBQQABQM-GOSISDBHSA-N
XLogP5.27
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid (CID 56681899) is 2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid is Cc1cc(OC[C@@H]2COc3ccccc32)ccc1C(=O)n1c(C)c(CC(=O)O)c2cc(F)ccc21.
What is the InChIKey of 2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid?
The InChIKey is NVDILWSBQQABQM-GOSISDBHSA-N. The full InChI is InChI=1S/C28H24FNO5/c1-16-11-20(34-14-18-15-35-26-6-4-3-5-22(18)26)8-9-21(16)28(33)30-17(2)23(13-27(31)32)24-12-19(29)7-10-25(24)30/h3-12,18H,13-15H2,1-2H3,(H,31,32)/t18-/m1/s1.
What are the key properties of 2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid?
2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid has a molecular weight of 473.50 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 56681899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).