methyl (2S,3aS,7aR)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C23H32N2O6S — CID 124789675

IUPACmethyl (2S,3aS,7aR)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C23H32N2O6S/c1-15-13-24(14-16(2)31-15)32(28,29)19-10-8-17(9-11-19)22(26)25-20-7-5-4-6-18(20)12-21(25)23(27)30-3/h8-11,15-16,18,20-21H,4-7,12-14H2,1-3H3/t15-,16+,18-,20+,21-/m0/s1
InChIKeyJFBSZQVUSUFLFE-NRVIKUFQSA-N
MW464.58 g/mol
LogP2.43
Rot. Bonds4

About methyl (2S,3aS,7aR)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aS,7aR)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 124789675) has the molecular formula C23H32N2O6S and a molecular weight of 464.58 g/mol. Its IUPAC name is methyl (2S,3aS,7aR)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,7aR)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID124789675
Molecular FormulaC23H32N2O6S
Molecular Weight464.58 g/mol
Exact Mass464.20
IUPAC Namemethyl (2S,3aS,7aR)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C23H32N2O6S/c1-15-13-24(14-16(2)31-15)32(28,29)19-10-8-17(9-11-19)22(26)25-20-7-5-4-6-18(20)12-21(25)23(27)30-3/h8-11,15-16,18,20-21H,4-7,12-14H2,1-3H3/t15-,16+,18-,20+,21-/m0/s1
InChIKeyJFBSZQVUSUFLFE-NRVIKUFQSA-N
XLogP2.43
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3aS,7aR)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-pyrrolidin-1-ylmethanone
CID 2326492
[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 8764270
N-(cyclohexylmethyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 4811437
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
(2S,3aR,7aS)-1-[4-(methylsulfamoyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125145613
methyl 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51335874
methyl (2S,3aS,7aS)-1-(1-oxidopyridin-1-ium-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 94134323
methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051
methyl 1-[6-(cyclopropylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71937442
N-cyclopentyl-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-methylbenzamide
CID 51268305
methyl (2S,3aR,7aR)-1-(5-methylfuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124801962
methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51075508

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,7aR)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,7aR)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 124789675) is methyl (2S,3aS,7aR)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,7aR)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,7aR)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of methyl (2S,3aS,7aR)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is JFBSZQVUSUFLFE-NRVIKUFQSA-N. The full InChI is InChI=1S/C23H32N2O6S/c1-15-13-24(14-16(2)31-15)32(28,29)19-10-8-17(9-11-19)22(26)25-20-7-5-4-6-18(20)12-21(25)23(27)30-3/h8-11,15-16,18,20-21H,4-7,12-14H2,1-3H3/t15-,16+,18-,20+,21-/m0/s1.
What are the key properties of methyl (2S,3aS,7aR)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aS,7aR)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 464.58 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,7aR)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 124789675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).