(2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C13H19N3O4S — CID 98719334

IUPAC(2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)cn1
InChIInChI=1S/C13H19N3O4S/c1-15-8-10(7-14-15)21(19,20)16-11-5-3-2-4-9(11)6-12(16)13(17)18/h7-9,11-12H,2-6H2,1H3,(H,17,18)/t9-,11+,12+/m1/s1
InChIKeyDGFOHDWRHIYFNI-USWWRNFRSA-N
MW313.38 g/mol
LogP0.83
Rot. Bonds3

About (2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 98719334) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID98719334
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name(2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)cn1
InChIInChI=1S/C13H19N3O4S/c1-15-8-10(7-14-15)21(19,20)16-11-5-3-2-4-9(11)6-12(16)13(17)18/h7-9,11-12H,2-6H2,1H3,(H,17,18)/t9-,11+,12+/m1/s1
InChIKeyDGFOHDWRHIYFNI-USWWRNFRSA-N
XLogP0.83
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3aS,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98719335
1-(1,4-dimethylpyrazol-5-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 120968882
2-cyclopropyl-3-(1-methylpyrazol-4-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 63781185
1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 60910818
1-(4-cyanophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 75110467
(2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124829034
(2R,3aR,6aR)-1-[4-(4-aminophenyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 59424901
(2S,3aS,7aS)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124829033
methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
(3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 59424895
4-(azetidin-1-ylsulfonyl)-1-methylpyrazole
CID 141430347

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 98719334) is (2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cn1cc(S(=O)(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)cn1.
What is the InChIKey of (2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is DGFOHDWRHIYFNI-USWWRNFRSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-15-8-10(7-14-15)21(19,20)16-11-5-3-2-4-9(11)6-12(16)13(17)18/h7-9,11-12H,2-6H2,1H3,(H,17,18)/t9-,11+,12+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 98719334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).