2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-6-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C31H31FN2O6 — CID 90199841

IUPAC2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-6-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCC(C)(O)CCn1ncc2ccc(Oc3ccc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OC[C@H]4CC(=O)O)cc21
InChIInChI=1S/C31H31FN2O6/c1-31(2,37)11-12-34-25-14-20(4-3-18(25)16-33-34)39-26-10-8-24(32)30-23(26)7-9-27(30)40-21-5-6-22-19(13-29(35)36)17-38-28(22)15-21/h3-6,8,10,14-16,19,27,37H,7,9,11-13,17H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
InChIKeyXPZXLACQVRWWNJ-XHCCPWGMSA-N
MW546.60 g/mol
LogP6.15
Rot. Bonds9

About 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-6-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-6-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90199841) has the molecular formula C31H31FN2O6 and a molecular weight of 546.60 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-6-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-6-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID90199841
Molecular FormulaC31H31FN2O6
Molecular Weight546.60 g/mol
Exact Mass546.22
IUPAC Name2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-6-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCC(C)(O)CCn1ncc2ccc(Oc3ccc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OC[C@H]4CC(=O)O)cc21
InChIInChI=1S/C31H31FN2O6/c1-31(2,37)11-12-34-25-14-20(4-3-18(25)16-33-34)39-26-10-8-24(32)30-23(26)7-9-27(30)40-21-5-6-22-19(13-29(35)36)17-38-28(22)15-21/h3-6,8,10,14-16,19,27,37H,7,9,11-13,17H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
InChIKeyXPZXLACQVRWWNJ-XHCCPWGMSA-N
XLogP6.15
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-6-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-6-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90199841) is 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-6-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-6-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-6-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CC(C)(O)CCn1ncc2ccc(Oc3ccc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OC[C@H]4CC(=O)O)cc21.
What is the InChIKey of 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-6-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is XPZXLACQVRWWNJ-XHCCPWGMSA-N. The full InChI is InChI=1S/C31H31FN2O6/c1-31(2,37)11-12-34-25-14-20(4-3-18(25)16-33-34)39-26-10-8-24(32)30-23(26)7-9-27(30)40-21-5-6-22-19(13-29(35)36)17-38-28(22)15-21/h3-6,8,10,14-16,19,27,37H,7,9,11-13,17H2,1-2H3,(H,35,36)/t19-,27-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-6-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-6-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 546.60 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-6-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90199841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).