2-[(3S)-6-[[(1R)-7-fluoro-4-(1-methylbenzimidazol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C27H23FN2O5 — CID 90175257

IUPAC2-[(3S)-6-[[(1R)-7-fluoro-4-(1-methylbenzimidazol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCn1cnc2cc(Oc3ccc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OC[C@H]4CC(=O)O)ccc21
InChIInChI=1S/C27H23FN2O5/c1-30-14-29-21-11-16(3-7-22(21)30)34-23-9-6-20(28)27-19(23)5-8-24(27)35-17-2-4-18-15(10-26(31)32)13-33-25(18)12-17/h2-4,6-7,9,11-12,14-15,24H,5,8,10,13H2,1H3,(H,31,32)/t15-,24-/m1/s1
InChIKeyUYRKUMUBZCLQTN-OYLFLEFRSA-N
MW474.49 g/mol
LogP5.52
Rot. Bonds6

About 2-[(3S)-6-[[(1R)-7-fluoro-4-(1-methylbenzimidazol-5-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-methylbenzimidazol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90175257) has the molecular formula C27H23FN2O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-7-fluoro-4-(1-methylbenzimidazol-5-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-methylbenzimidazol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID90175257
Molecular FormulaC27H23FN2O5
Molecular Weight474.49 g/mol
Exact Mass474.16
IUPAC Name2-[(3S)-6-[[(1R)-7-fluoro-4-(1-methylbenzimidazol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCn1cnc2cc(Oc3ccc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OC[C@H]4CC(=O)O)ccc21
InChIInChI=1S/C27H23FN2O5/c1-30-14-29-21-11-16(3-7-22(21)30)34-23-9-6-20(28)27-19(23)5-8-24(27)35-17-2-4-18-15(10-26(31)32)13-33-25(18)12-17/h2-4,6-7,9,11-12,14-15,24H,5,8,10,13H2,1H3,(H,31,32)/t15-,24-/m1/s1
InChIKeyUYRKUMUBZCLQTN-OYLFLEFRSA-N
XLogP5.52
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-6-[[(1R)-7-fluoro-4-(1-methylbenzimidazol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-7-fluoro-4-(1-methylbenzimidazol-5-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-methylbenzimidazol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90175257) is 2-[(3S)-6-[[(1R)-7-fluoro-4-(1-methylbenzimidazol-5-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-methylbenzimidazol-5-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-methylbenzimidazol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cn1cnc2cc(Oc3ccc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OC[C@H]4CC(=O)O)ccc21.
What is the InChIKey of 2-[(3S)-6-[[(1R)-7-fluoro-4-(1-methylbenzimidazol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is UYRKUMUBZCLQTN-OYLFLEFRSA-N. The full InChI is InChI=1S/C27H23FN2O5/c1-30-14-29-21-11-16(3-7-22(21)30)34-23-9-6-20(28)27-19(23)5-8-24(27)35-17-2-4-18-15(10-26(31)32)13-33-25(18)12-17/h2-4,6-7,9,11-12,14-15,24H,5,8,10,13H2,1H3,(H,31,32)/t15-,24-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-7-fluoro-4-(1-methylbenzimidazol-5-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-methylbenzimidazol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 474.49 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1R)-7-fluoro-4-(1-methylbenzimidazol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90175257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).