2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide

C25H31N3O3S2 — CID 20918936

IUPAC2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
SMILESCSc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1
InChIInChI=1S/C25H31N3O3S2/c1-19-10-15-28(16-11-19)33(30,31)23-7-8-24-21(17-23)12-14-27(24)18-25(29)26-13-9-20-3-5-22(32-2)6-4-20/h3-8,12,14,17,19H,9-11,13,15-16,18H2,1-2H3,(H,26,29)
InChIKeyZGMGLKMBMDSQBE-UHFFFAOYSA-N
MW485.68 g/mol
LogP4.14
Rot. Bonds8

About 2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide

2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide (PubChem CID 20918936) has the molecular formula C25H31N3O3S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is 2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
PubChem CID20918936
Molecular FormulaC25H31N3O3S2
Molecular Weight485.68 g/mol
Exact Mass485.18
IUPAC Name2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
SMILESCSc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1
InChIInChI=1S/C25H31N3O3S2/c1-19-10-15-28(16-11-19)33(30,31)23-7-8-24-21(17-23)12-14-27(24)18-25(29)26-13-9-20-3-5-22(32-2)6-4-20/h3-8,12,14,17,19H,9-11,13,15-16,18H2,1-2H3,(H,26,29)
InChIKeyZGMGLKMBMDSQBE-UHFFFAOYSA-N
XLogP4.14
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-piperidin-1-ylsulfonylindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20918879
3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 46278529
(3R)-1-(1-ethylindol-5-yl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 92751286
2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-cyclopropylacetamide
CID 20918962
1-(1-ethylindol-5-yl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 20966183
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide
CID 98472786
2-(5-piperidin-1-ylsulfonylindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 20918891
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]propanamide
CID 92691357
2-[6-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]-N-(2-phenylethyl)acetamide
CID 50794817
1-[1-[(4-methylphenyl)methyl]indol-5-yl]sulfonylpiperidine-4-carboxylic acid
CID 53213423
1-(1-ethylindol-5-yl)sulfonyl-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 20966208
2-(5-piperidin-1-ylsulfonylindol-1-yl)acetic acid
CID 20888287

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide?
The IUPAC name of 2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide (CID 20918936) is 2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide is CSc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1.
What is the InChIKey of 2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide?
The InChIKey is ZGMGLKMBMDSQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S2/c1-19-10-15-28(16-11-19)33(30,31)23-7-8-24-21(17-23)12-14-27(24)18-25(29)26-13-9-20-3-5-22(32-2)6-4-20/h3-8,12,14,17,19H,9-11,13,15-16,18H2,1-2H3,(H,26,29).
What are the key properties of 2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide?
2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide has a molecular weight of 485.68 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide is sourced from PubChem (CID 20918936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).