(3aR,7aS)-1-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one

C15H19NO3S — CID 71168387

IUPAC(3aR,7aS)-1-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C15H19NO3S/c1-11-6-8-13(9-7-11)20(18,19)16-14-5-3-2-4-12(14)10-15(16)17/h6-9,12,14H,2-5,10H2,1H3/t12-,14+/m1/s1
InChIKeyCXIXCVMXBGBWSE-OCCSQVGLSA-N
MW293.39 g/mol
LogP2.47
Rot. Bonds2

About (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one

(3aR,7aS)-1-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one (PubChem CID 71168387) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one.

Molecular Properties

Compound Name(3aR,7aS)-1-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
PubChem CID71168387
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(3aR,7aS)-1-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C15H19NO3S/c1-11-6-8-13(9-7-11)20(18,19)16-14-5-3-2-4-12(14)10-15(16)17/h6-9,12,14H,2-5,10H2,1H3/t12-,14+/m1/s1
InChIKeyCXIXCVMXBGBWSE-OCCSQVGLSA-N
XLogP2.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The IUPAC name of (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one (CID 71168387) is (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one.
What is the SMILES notation for (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The canonical SMILES for (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one is Cc1ccc(S(=O)(=O)N2C(=O)C[C@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The InChIKey is CXIXCVMXBGBWSE-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-11-6-8-13(9-7-11)20(18,19)16-14-5-3-2-4-12(14)10-15(16)17/h6-9,12,14H,2-5,10H2,1H3/t12-,14+/m1/s1.
What are the key properties of (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
(3aR,7aS)-1-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one has a molecular weight of 293.39 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one is sourced from PubChem (CID 71168387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).