1-[5-(methylsulfonylmethyl)furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H21NO6S — CID 119169268

IUPAC1-[5-(methylsulfonylmethyl)furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCS(=O)(=O)Cc1ccc(C(=O)N2C(C(=O)O)CC3CCCCC32)o1
InChIInChI=1S/C16H21NO6S/c1-24(21,22)9-11-6-7-14(23-11)15(18)17-12-5-3-2-4-10(12)8-13(17)16(19)20/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,19,20)
InChIKeyJFBDSTAZLRKCOT-UHFFFAOYSA-N
MW355.41 g/mol
LogP1.68
Rot. Bonds4

About 1-[5-(methylsulfonylmethyl)furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[5-(methylsulfonylmethyl)furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119169268) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-[5-(methylsulfonylmethyl)furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-(methylsulfonylmethyl)furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119169268
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name1-[5-(methylsulfonylmethyl)furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCS(=O)(=O)Cc1ccc(C(=O)N2C(C(=O)O)CC3CCCCC32)o1
InChIInChI=1S/C16H21NO6S/c1-24(21,22)9-11-6-7-14(23-11)15(18)17-12-5-3-2-4-10(12)8-13(17)16(19)20/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,19,20)
InChIKeyJFBDSTAZLRKCOT-UHFFFAOYSA-N
XLogP1.68
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-(methylsulfonylmethyl)furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S,3aR,7aR)-1-(5-chlorofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124836111
(2S,3aS,7aR)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152047
(2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124687064
1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470950
methyl (2S,3aR,7aR)-1-(5-methylfuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124801962
[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone
CID 96996576
(2S,3aR,7aS)-1-(2-methylfuran-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98750400
(2S,3aR,7aS)-1-[4-(methylsulfamoyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125145613
1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470309
(2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129430578
(2S,3aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124725897
(2S,3aS,7aR)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124818029

Frequently Asked Questions

What is the IUPAC name of 1-[5-(methylsulfonylmethyl)furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[5-(methylsulfonylmethyl)furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119169268) is 1-[5-(methylsulfonylmethyl)furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[5-(methylsulfonylmethyl)furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[5-(methylsulfonylmethyl)furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CS(=O)(=O)Cc1ccc(C(=O)N2C(C(=O)O)CC3CCCCC32)o1.
What is the InChIKey of 1-[5-(methylsulfonylmethyl)furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is JFBDSTAZLRKCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-24(21,22)9-11-6-7-14(23-11)15(18)17-12-5-3-2-4-10(12)8-13(17)16(19)20/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,19,20).
What are the key properties of 1-[5-(methylsulfonylmethyl)furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[5-(methylsulfonylmethyl)furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 355.41 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(methylsulfonylmethyl)furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119169268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).