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

C28H25NO5 — CID 56671851

IUPAC2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid
SMILESCc1cc(OC[C@@H]2COc3ccccc32)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIInChI=1S/C28H25NO5/c1-17-13-20(33-15-19-16-34-26-10-6-4-7-22(19)26)11-12-21(17)28(32)29-18(2)24(14-27(30)31)23-8-3-5-9-25(23)29/h3-13,19H,14-16H2,1-2H3,(H,30,31)/t19-/m1/s1
InChIKeyKNTITMXOUMRIPL-LJQANCHMSA-N
MW455.51 g/mol
LogP5.13
Rot. Bonds6

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

2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid (PubChem CID 56671851) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid
PubChem CID56671851
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid
SMILESCc1cc(OC[C@@H]2COc3ccccc32)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIInChI=1S/C28H25NO5/c1-17-13-20(33-15-19-16-34-26-10-6-4-7-22(19)26)11-12-21(17)28(32)29-18(2)24(14-27(30)31)23-8-3-5-9-25(23)29/h3-13,19H,14-16H2,1-2H3,(H,30,31)/t19-/m1/s1
InChIKeyKNTITMXOUMRIPL-LJQANCHMSA-N
XLogP5.13
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.13
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]-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid (CID 56671851) is 2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-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]-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid is Cc1cc(OC[C@@H]2COc3ccccc32)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid?
The InChIKey is KNTITMXOUMRIPL-LJQANCHMSA-N. The full InChI is InChI=1S/C28H25NO5/c1-17-13-20(33-15-19-16-34-26-10-6-4-7-22(19)26)11-12-21(17)28(32)29-18(2)24(14-27(30)31)23-8-3-5-9-25(23)29/h3-13,19H,14-16H2,1-2H3,(H,30,31)/t19-/m1/s1.
What are the key properties of 2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid?
2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid has a molecular weight of 455.51 g/mol, XLogP of 5.13, 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]-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 56671851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).