3-methyl-4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid

C27H31NO6S — CID 10185239

IUPAC3-methyl-4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)c2cc3c(cc2OCc2ccc(C(=O)O)cc2C)CCC3)o1
InChIInChI=1S/C27H31NO6S/c1-17(2)15-28(35(31,32)26-11-8-19(4)34-26)24-13-20-6-5-7-21(20)14-25(24)33-16-23-10-9-22(27(29)30)12-18(23)3/h8-14,17H,5-7,15-16H2,1-4H3,(H,29,30)
InChIKeyINKACADTUYSFBJ-UHFFFAOYSA-N
MW497.61 g/mol
LogP5.51
Rot. Bonds9

About 3-methyl-4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid

3-methyl-4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid (PubChem CID 10185239) has the molecular formula C27H31NO6S and a molecular weight of 497.61 g/mol. Its IUPAC name is 3-methyl-4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
PubChem CID10185239
Molecular FormulaC27H31NO6S
Molecular Weight497.61 g/mol
Exact Mass497.19
IUPAC Name3-methyl-4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)c2cc3c(cc2OCc2ccc(C(=O)O)cc2C)CCC3)o1
InChIInChI=1S/C27H31NO6S/c1-17(2)15-28(35(31,32)26-11-8-19(4)34-26)24-13-20-6-5-7-21(20)14-25(24)33-16-23-10-9-22(27(29)30)12-18(23)3/h8-14,17H,5-7,15-16H2,1-4H3,(H,29,30)
InChIKeyINKACADTUYSFBJ-UHFFFAOYSA-N
XLogP5.51
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
The IUPAC name of 3-methyl-4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid (CID 10185239) is 3-methyl-4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)c2cc3c(cc2OCc2ccc(C(=O)O)cc2C)CCC3)o1.
What is the InChIKey of 3-methyl-4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
The InChIKey is INKACADTUYSFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6S/c1-17(2)15-28(35(31,32)26-11-8-19(4)34-26)24-13-20-6-5-7-21(20)14-25(24)33-16-23-10-9-22(27(29)30)12-18(23)3/h8-14,17H,5-7,15-16H2,1-4H3,(H,29,30).
What are the key properties of 3-methyl-4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
3-methyl-4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid has a molecular weight of 497.61 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 10185239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).