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

C26H29NO6S — CID 23106431

IUPAC3-methyl-4-[[2-[(5-methylfuran-2-yl)sulfonyl-propylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
SMILESCCCN(C1Cc2ccc(OCc3ccc(C(=O)O)cc3C)cc2C1)S(=O)(=O)c1ccc(C)o1
InChIInChI=1S/C26H29NO6S/c1-4-11-27(34(30,31)25-10-5-18(3)33-25)23-13-19-8-9-24(15-22(19)14-23)32-16-21-7-6-20(26(28)29)12-17(21)2/h5-10,12,15,23H,4,11,13-14,16H2,1-3H3,(H,28,29)
InChIKeyGQACZOCCAQOFCS-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.74
Rot. Bonds9

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

3-methyl-4-[[2-[(5-methylfuran-2-yl)sulfonyl-propylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid (PubChem CID 23106431) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is 3-methyl-4-[[2-[(5-methylfuran-2-yl)sulfonyl-propylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[[2-[(5-methylfuran-2-yl)sulfonyl-propylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
PubChem CID23106431
Molecular FormulaC26H29NO6S
Molecular Weight483.59 g/mol
Exact Mass483.17
IUPAC Name3-methyl-4-[[2-[(5-methylfuran-2-yl)sulfonyl-propylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
SMILESCCCN(C1Cc2ccc(OCc3ccc(C(=O)O)cc3C)cc2C1)S(=O)(=O)c1ccc(C)o1
InChIInChI=1S/C26H29NO6S/c1-4-11-27(34(30,31)25-10-5-18(3)33-25)23-13-19-8-9-24(15-22(19)14-23)32-16-21-7-6-20(26(28)29)12-17(21)2/h5-10,12,15,23H,4,11,13-14,16H2,1-3H3,(H,28,29)
InChIKeyGQACZOCCAQOFCS-UHFFFAOYSA-N
XLogP4.74
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[2-[(5-methylfuran-2-yl)sulfonyl-propylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
The IUPAC name of 3-methyl-4-[[2-[(5-methylfuran-2-yl)sulfonyl-propylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid (CID 23106431) is 3-methyl-4-[[2-[(5-methylfuran-2-yl)sulfonyl-propylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[[2-[(5-methylfuran-2-yl)sulfonyl-propylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[[2-[(5-methylfuran-2-yl)sulfonyl-propylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid is CCCN(C1Cc2ccc(OCc3ccc(C(=O)O)cc3C)cc2C1)S(=O)(=O)c1ccc(C)o1.
What is the InChIKey of 3-methyl-4-[[2-[(5-methylfuran-2-yl)sulfonyl-propylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
The InChIKey is GQACZOCCAQOFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6S/c1-4-11-27(34(30,31)25-10-5-18(3)33-25)23-13-19-8-9-24(15-22(19)14-23)32-16-21-7-6-20(26(28)29)12-17(21)2/h5-10,12,15,23H,4,11,13-14,16H2,1-3H3,(H,28,29).
What are the key properties of 3-methyl-4-[[2-[(5-methylfuran-2-yl)sulfonyl-propylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
3-methyl-4-[[2-[(5-methylfuran-2-yl)sulfonyl-propylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid has a molecular weight of 483.59 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[2-[(5-methylfuran-2-yl)sulfonyl-propylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 23106431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).