3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-isoquinolin-6-ylphenyl]-2-methylpropanoic acid

C28H25NO3 — CID 68829756

IUPAC3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-isoquinolin-6-ylphenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(OC2Cc3ccccc3C2)c(-c2ccc3cnccc3c2)c1)C(=O)O
InChIInChI=1S/C28H25NO3/c1-18(28(30)31)12-19-6-9-27(32-25-15-20-4-2-3-5-21(20)16-25)26(13-19)23-7-8-24-17-29-11-10-22(24)14-23/h2-11,13-14,17-18,25H,12,15-16H2,1H3,(H,30,31)
InChIKeyKMADFONWYDGBKZ-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.71
Rot. Bonds6

About 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-isoquinolin-6-ylphenyl]-2-methylpropanoic acid

3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-isoquinolin-6-ylphenyl]-2-methylpropanoic acid (PubChem CID 68829756) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-isoquinolin-6-ylphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-isoquinolin-6-ylphenyl]-2-methylpropanoic acid
PubChem CID68829756
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-isoquinolin-6-ylphenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(OC2Cc3ccccc3C2)c(-c2ccc3cnccc3c2)c1)C(=O)O
InChIInChI=1S/C28H25NO3/c1-18(28(30)31)12-19-6-9-27(32-25-15-20-4-2-3-5-21(20)16-25)26(13-19)23-7-8-24-17-29-11-10-22(24)14-23/h2-11,13-14,17-18,25H,12,15-16H2,1H3,(H,30,31)
InChIKeyKMADFONWYDGBKZ-UHFFFAOYSA-N
XLogP5.71
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-isoquinolin-6-ylphenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-isoquinolin-6-ylphenyl]-2-methylpropanoic acid (CID 68829756) is 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-isoquinolin-6-ylphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-isoquinolin-6-ylphenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-isoquinolin-6-ylphenyl]-2-methylpropanoic acid is CC(Cc1ccc(OC2Cc3ccccc3C2)c(-c2ccc3cnccc3c2)c1)C(=O)O.
What is the InChIKey of 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-isoquinolin-6-ylphenyl]-2-methylpropanoic acid?
The InChIKey is KMADFONWYDGBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c1-18(28(30)31)12-19-6-9-27(32-25-15-20-4-2-3-5-21(20)16-25)26(13-19)23-7-8-24-17-29-11-10-22(24)14-23/h2-11,13-14,17-18,25H,12,15-16H2,1H3,(H,30,31).
What are the key properties of 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-isoquinolin-6-ylphenyl]-2-methylpropanoic acid?
3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-isoquinolin-6-ylphenyl]-2-methylpropanoic acid has a molecular weight of 423.51 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-isoquinolin-6-ylphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 68829756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).