1H-indol-3-yl-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone

C22H24N2O3S — CID 110643540

IUPAC1H-indol-3-yl-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone
SMILESCc1ccccc1CS(=O)(=O)N1CCC(C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C22H24N2O3S/c1-16-6-2-3-7-18(16)15-28(26,27)24-12-10-17(11-13-24)22(25)20-14-23-21-9-5-4-8-19(20)21/h2-9,14,17,23H,10-13,15H2,1H3
InChIKeyAIUGUFVKDHTDIN-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.90
Rot. Bonds5

About 1H-indol-3-yl-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone

1H-indol-3-yl-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone (PubChem CID 110643540) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1H-indol-3-yl-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name1H-indol-3-yl-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone
PubChem CID110643540
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name1H-indol-3-yl-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone
SMILESCc1ccccc1CS(=O)(=O)N1CCC(C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C22H24N2O3S/c1-16-6-2-3-7-18(16)15-28(26,27)24-12-10-17(11-13-24)22(25)20-14-23-21-9-5-4-8-19(20)21/h2-9,14,17,23H,10-13,15H2,1H3
InChIKeyAIUGUFVKDHTDIN-UHFFFAOYSA-N
XLogP3.90
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl(1H-indol-3-yl)methanone
CID 965839
cyclopentyl(1H-indol-3-yl)methanone
CID 14069740
2-[4-(1H-indole-3-carbonyl)piperidin-1-yl]sulfonylbenzonitrile
CID 110643547
N,N-diethyl-4-(1H-indole-3-carbonyl)piperidine-1-carboxamide
CID 110643519
N-[(2S)-butan-2-yl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92802448
N-(2,3-dichlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642431
cyclopentyl-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110364805
1-[(2-methylphenyl)methylsulfonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 92802456
1-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 27645744
3-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086588
benzyl 4-(1H-indole-3-carbonyl)piperidine-1-carboxylate
CID 110643516
N-[(3-fluorophenyl)methyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 53283629

Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-yl-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone?
The IUPAC name of 1H-indol-3-yl-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone (CID 110643540) is 1H-indol-3-yl-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone.
What is the SMILES notation for 1H-indol-3-yl-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone?
The canonical SMILES for 1H-indol-3-yl-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone is Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1H-indol-3-yl-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone?
The InChIKey is AIUGUFVKDHTDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-16-6-2-3-7-18(16)15-28(26,27)24-12-10-17(11-13-24)22(25)20-14-23-21-9-5-4-8-19(20)21/h2-9,14,17,23H,10-13,15H2,1H3.
What are the key properties of 1H-indol-3-yl-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone?
1H-indol-3-yl-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone has a molecular weight of 396.51 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-yl-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 110643540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).