4-[[6-[pyridin-2-ylmethyl(pyridin-3-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid

C28H25N3O5S — CID 24772256

IUPAC4-[[6-[pyridin-2-ylmethyl(pyridin-3-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cc3c(cc2N(Cc2ccccn2)S(=O)(=O)c2cccnc2)CCC3)cc1
InChIInChI=1S/C28H25N3O5S/c32-28(33)21-11-9-20(10-12-21)19-36-27-16-23-6-3-5-22(23)15-26(27)31(18-24-7-1-2-14-30-24)37(34,35)25-8-4-13-29-17-25/h1-2,4,7-17H,3,5-6,18-19H2,(H,32,33)
InChIKeyFVHQJHQNRQLDJQ-UHFFFAOYSA-N
MW515.59 g/mol
LogP4.64
Rot. Bonds9

About 4-[[6-[pyridin-2-ylmethyl(pyridin-3-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid

4-[[6-[pyridin-2-ylmethyl(pyridin-3-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid (PubChem CID 24772256) has the molecular formula C28H25N3O5S and a molecular weight of 515.59 g/mol. Its IUPAC name is 4-[[6-[pyridin-2-ylmethyl(pyridin-3-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[pyridin-2-ylmethyl(pyridin-3-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
PubChem CID24772256
Molecular FormulaC28H25N3O5S
Molecular Weight515.59 g/mol
Exact Mass515.15
IUPAC Name4-[[6-[pyridin-2-ylmethyl(pyridin-3-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cc3c(cc2N(Cc2ccccn2)S(=O)(=O)c2cccnc2)CCC3)cc1
InChIInChI=1S/C28H25N3O5S/c32-28(33)21-11-9-20(10-12-21)19-36-27-16-23-6-3-5-22(23)15-26(27)31(18-24-7-1-2-14-30-24)37(34,35)25-8-4-13-29-17-25/h1-2,4,7-17H,3,5-6,18-19H2,(H,32,33)
InChIKeyFVHQJHQNRQLDJQ-UHFFFAOYSA-N
XLogP4.64
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[pyridin-2-ylmethyl(pyridin-3-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[6-[pyridin-2-ylmethyl(pyridin-3-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid (CID 24772256) is 4-[[6-[pyridin-2-ylmethyl(pyridin-3-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[6-[pyridin-2-ylmethyl(pyridin-3-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[6-[pyridin-2-ylmethyl(pyridin-3-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid is O=C(O)c1ccc(COc2cc3c(cc2N(Cc2ccccn2)S(=O)(=O)c2cccnc2)CCC3)cc1.
What is the InChIKey of 4-[[6-[pyridin-2-ylmethyl(pyridin-3-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
The InChIKey is FVHQJHQNRQLDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5S/c32-28(33)21-11-9-20(10-12-21)19-36-27-16-23-6-3-5-22(23)15-26(27)31(18-24-7-1-2-14-30-24)37(34,35)25-8-4-13-29-17-25/h1-2,4,7-17H,3,5-6,18-19H2,(H,32,33).
What are the key properties of 4-[[6-[pyridin-2-ylmethyl(pyridin-3-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
4-[[6-[pyridin-2-ylmethyl(pyridin-3-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid has a molecular weight of 515.59 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[pyridin-2-ylmethyl(pyridin-3-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 24772256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).