trans-methyl (1R,2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylcyclohexane-1-carboxylate

C21H28N2O4S — CID 97352587

IUPACtrans-methyl (1R,2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@@H]1S(=O)(=O)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H28N2O4S/c1-27-21(24)17-7-3-5-9-20(17)28(25,26)23-12-10-15(11-13-23)18-14-22-19-8-4-2-6-16(18)19/h2,4,6,8,14-15,17,20,22H,3,5,7,9-13H2,1H3/t17-,20-/m0/s1
InChIKeyOSUWUTQEXDBAFW-PXNSSMCTSA-N
MW404.53 g/mol
LogP3.41
Rot. Bonds4

About trans-methyl (1R,2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylcyclohexane-1-carboxylate

trans-methyl (1R,2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylcyclohexane-1-carboxylate (PubChem CID 97352587) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is trans-methyl (1R,2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylcyclohexane-1-carboxylate
PubChem CID97352587
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Nametrans-methyl (1R,2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@@H]1S(=O)(=O)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H28N2O4S/c1-27-21(24)17-7-3-5-9-20(17)28(25,26)23-12-10-15(11-13-23)18-14-22-19-8-4-2-6-16(18)19/h2,4,6,8,14-15,17,20,22H,3,5,7,9-13H2,1H3/t17-,20-/m0/s1
InChIKeyOSUWUTQEXDBAFW-PXNSSMCTSA-N
XLogP3.41
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 84563257
N-[[4-(1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]ethanamine
CID 144855051
3-(1-butylsulfonylpiperidin-4-yl)-1H-indole
CID 84562582
4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 24599133
3-[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 113087165
4-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 134042470
3-(1-methylpiperidin-4-yl)-1H-indole;dihydrochloride
CID 174560357
[4-(1H-indol-3-yl)piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 84559095
4-(1H-indol-3-yl)-N-pentan-3-ylpiperidine-1-carboxamide
CID 134001798
3-[1-(benzenesulfonyl)pyrrolidin-3-yl]-1H-indole
CID 110711055
ethyl 3-(1H-indol-3-yl)pyrrolidine-1-carboxylate
CID 110711039
(2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(4-methoxyphenyl)propanamide
CID 41414916

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylcyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylcyclohexane-1-carboxylate (CID 97352587) is trans-methyl (1R,2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylcyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylcyclohexane-1-carboxylate is COC(=O)[C@H]1CCCC[C@@H]1S(=O)(=O)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of trans-methyl (1R,2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylcyclohexane-1-carboxylate?
The InChIKey is OSUWUTQEXDBAFW-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-27-21(24)17-7-3-5-9-20(17)28(25,26)23-12-10-15(11-13-23)18-14-22-19-8-4-2-6-16(18)19/h2,4,6,8,14-15,17,20,22H,3,5,7,9-13H2,1H3/t17-,20-/m0/s1.
What are the key properties of trans-methyl (1R,2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylcyclohexane-1-carboxylate?
trans-methyl (1R,2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylcyclohexane-1-carboxylate has a molecular weight of 404.53 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylcyclohexane-1-carboxylate is sourced from PubChem (CID 97352587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).