1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,3-dihydroindole-5-carboxylic acid

C19H23NO5S — CID 102556244

IUPAC1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,3-dihydroindole-5-carboxylic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCc3cc(C(=O)O)ccc31)C(=O)C2
InChIInChI=1S/C19H23NO5S/c1-18(2)14-5-7-19(18,16(21)10-14)11-26(24,25)20-8-6-12-9-13(17(22)23)3-4-15(12)20/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,22,23)
InChIKeyGJPVGHFIMDLGOU-UHFFFAOYSA-N
MW377.46 g/mol
LogP2.47
Rot. Bonds4

About 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,3-dihydroindole-5-carboxylic acid

1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,3-dihydroindole-5-carboxylic acid (PubChem CID 102556244) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,3-dihydroindole-5-carboxylic acid
PubChem CID102556244
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,3-dihydroindole-5-carboxylic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCc3cc(C(=O)O)ccc31)C(=O)C2
InChIInChI=1S/C19H23NO5S/c1-18(2)14-5-7-19(18,16(21)10-14)11-26(24,25)20-8-6-12-9-13(17(22)23)3-4-15(12)20/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,22,23)
InChIKeyGJPVGHFIMDLGOU-UHFFFAOYSA-N
XLogP2.47
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,3-dihydroindole-5-carboxylic acid with MolForge

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Related Compounds

benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 161349813
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
(4S)-1-[[4-(2-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 25090971
phenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139974936
2,3-dihydro-1H-inden-5-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 159851374
2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid
CID 98219170
(1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 859959
7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 3149640
(4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylic acid;[(4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 159903926
1-cyclohexylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 61066001
1-[1-(cyclopropylmethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone
CID 102662186
1-(ethylsulfamoyl)-2,3-dihydroindole-5-carboxylic acid
CID 114805400

Frequently Asked Questions

What is the IUPAC name of 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,3-dihydroindole-5-carboxylic acid (CID 102556244) is 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,3-dihydroindole-5-carboxylic acid is CC1(C)C2CCC1(CS(=O)(=O)N1CCc3cc(C(=O)O)ccc31)C(=O)C2.
What is the InChIKey of 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is GJPVGHFIMDLGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-18(2)14-5-7-19(18,16(21)10-14)11-26(24,25)20-8-6-12-9-13(17(22)23)3-4-15(12)20/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,22,23).
What are the key properties of 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,3-dihydroindole-5-carboxylic acid?
1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 377.46 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 102556244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).