1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C13H19N3O4S — CID 60910818

IUPAC1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1[nH]ncc1S(=O)(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C13H19N3O4S/c1-8-12(7-14-15-8)21(19,20)16-10-5-3-2-4-9(10)6-11(16)13(17)18/h7,9-11H,2-6H2,1H3,(H,14,15)(H,17,18)
InChIKeyXXEYRCUHYVLNIJ-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.12
Rot. Bonds3

About 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 60910818) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID60910818
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1[nH]ncc1S(=O)(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C13H19N3O4S/c1-8-12(7-14-15-8)21(19,20)16-10-5-3-2-4-9(10)6-11(16)13(17)18/h7,9-11H,2-6H2,1H3,(H,14,15)(H,17,18)
InChIKeyXXEYRCUHYVLNIJ-UHFFFAOYSA-N
XLogP1.12
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 60910818) is 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1[nH]ncc1S(=O)(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is XXEYRCUHYVLNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-8-12(7-14-15-8)21(19,20)16-10-5-3-2-4-9(10)6-11(16)13(17)18/h7,9-11H,2-6H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[(5-methyl-1H-pyrazol-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 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 60910818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).