ethyl (2S,3S,4R)-3-ethyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]piperidine-4-carboxylate

C25H30N2O4S — CID 50916027

IUPACethyl (2S,3S,4R)-3-ethyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1CCN[C@H](c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)[C@H]1CC
InChIInChI=1S/C25H30N2O4S/c1-4-19-21(25(28)31-5-2)14-15-26-24(19)22-16-27(23-9-7-6-8-20(22)23)32(29,30)18-12-10-17(3)11-13-18/h6-13,16,19,21,24,26H,4-5,14-15H2,1-3H3/t19-,21+,24-/m0/s1
InChIKeyWTCWNMPSSHRURH-LEEZEASISA-N
MW454.59 g/mol
LogP4.43
Rot. Bonds6

About ethyl (2S,3S,4R)-3-ethyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]piperidine-4-carboxylate

ethyl (2S,3S,4R)-3-ethyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]piperidine-4-carboxylate (PubChem CID 50916027) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is ethyl (2S,3S,4R)-3-ethyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4R)-3-ethyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]piperidine-4-carboxylate
PubChem CID50916027
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Nameethyl (2S,3S,4R)-3-ethyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1CCN[C@H](c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)[C@H]1CC
InChIInChI=1S/C25H30N2O4S/c1-4-19-21(25(28)31-5-2)14-15-26-24(19)22-16-27(23-9-7-6-8-20(22)23)32(29,30)18-12-10-17(3)11-13-18/h6-13,16,19,21,24,26H,4-5,14-15H2,1-3H3/t19-,21+,24-/m0/s1
InChIKeyWTCWNMPSSHRURH-LEEZEASISA-N
XLogP4.43
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-piperidin-4-ylindole
CID 58017354
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
methyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate
CID 135028350
ethyl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 96575888
cis-ethyl (1S,2R)-2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylate
CID 129394163
N,N-diethyl-1-(4-methylphenyl)sulfonylindol-3-amine
CID 177498842
ethyl (2R,3R)-2-(2-chlorophenyl)pyrrolidine-3-carboxylate
CID 129452981
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
(1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine
CID 68910845
methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 11153480
1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride
CID 175183696
5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 50916769

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4R)-3-ethyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl (2S,3S,4R)-3-ethyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]piperidine-4-carboxylate (CID 50916027) is ethyl (2S,3S,4R)-3-ethyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4R)-3-ethyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl (2S,3S,4R)-3-ethyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]piperidine-4-carboxylate is CCOC(=O)[C@@H]1CCN[C@H](c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)[C@H]1CC.
What is the InChIKey of ethyl (2S,3S,4R)-3-ethyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]piperidine-4-carboxylate?
The InChIKey is WTCWNMPSSHRURH-LEEZEASISA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-4-19-21(25(28)31-5-2)14-15-26-24(19)22-16-27(23-9-7-6-8-20(22)23)32(29,30)18-12-10-17(3)11-13-18/h6-13,16,19,21,24,26H,4-5,14-15H2,1-3H3/t19-,21+,24-/m0/s1.
What are the key properties of ethyl (2S,3S,4R)-3-ethyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]piperidine-4-carboxylate?
ethyl (2S,3S,4R)-3-ethyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]piperidine-4-carboxylate has a molecular weight of 454.59 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4R)-3-ethyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 50916027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).