ethyl (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate

C18H25NO4S — CID 134834992

IUPACethyl (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCCC[C@@H]1N(S(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C18H25NO4S/c1-3-23-17(20)18-11-5-4-6-16(18)19(13-12-18)24(21,22)15-9-7-14(2)8-10-15/h7-10,16H,3-6,11-13H2,1-2H3/t16-,18+/m0/s1
InChIKeyMMCWZGWULKDWLF-FUHWJXTLSA-N
MW351.47 g/mol
LogP2.88
Rot. Bonds4

About ethyl (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate

ethyl (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate (PubChem CID 134834992) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate
PubChem CID134834992
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Nameethyl (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCCC[C@@H]1N(S(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C18H25NO4S/c1-3-23-17(20)18-11-5-4-6-16(18)19(13-12-18)24(21,22)15-9-7-14(2)8-10-15/h7-10,16H,3-6,11-13H2,1-2H3/t16-,18+/m0/s1
InChIKeyMMCWZGWULKDWLF-FUHWJXTLSA-N
XLogP2.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747423
methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate
CID 16746537
2-[(3S)-2-benzyl-1,1-diketo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid ethyl ester
CID 24747498
ethyl 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747527
Ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 53382875
4-Phenyl-1-(toluene-4-sulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 10452813
methyl 2-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747361
ethyl 2-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 25011270
dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate
CID 53384269
butyl 2-(7-methyl-1,1-dioxo-2-prop-2-enyl-3H-1,2-benzothiazol-3-yl)acetate
CID 162664881
butyl 2-(2-benzyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate
CID 162668504
butyl 2-(2-ethyl-7-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate
CID 162672804

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate?
The IUPAC name of ethyl (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate (CID 134834992) is ethyl (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate.
What is the SMILES notation for ethyl (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate?
The canonical SMILES for ethyl (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate is CCOC(=O)[C@@]12CCCC[C@@H]1N(S(=O)(=O)c1ccc(C)cc1)CC2.
What is the InChIKey of ethyl (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate?
The InChIKey is MMCWZGWULKDWLF-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-3-23-17(20)18-11-5-4-6-16(18)19(13-12-18)24(21,22)15-9-7-14(2)8-10-15/h7-10,16H,3-6,11-13H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of ethyl (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate?
ethyl (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7aS)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate is sourced from PubChem (CID 134834992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).