3-[[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-indole

C21H24N2O2S — CID 113086485

IUPAC3-[[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-indole
SMILESCCc1ccc(S(=O)(=O)N2CCCC2Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H24N2O2S/c1-2-16-9-11-19(12-10-16)26(24,25)23-13-5-6-18(23)14-17-15-22-21-8-4-3-7-20(17)21/h3-4,7-12,15,18,22H,2,5-6,13-14H2,1H3
InChIKeyYKSSIYDNYICCTH-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.13
Rot. Bonds5

About 3-[[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-indole

3-[[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-indole (PubChem CID 113086485) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-[[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-indole
PubChem CID113086485
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name3-[[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-indole
SMILESCCc1ccc(S(=O)(=O)N2CCCC2Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H24N2O2S/c1-2-16-9-11-19(12-10-16)26(24,25)23-13-5-6-18(23)14-17-15-22-21-8-4-3-7-20(17)21/h3-4,7-12,15,18,22H,2,5-6,13-14H2,1H3
InChIKeyYKSSIYDNYICCTH-UHFFFAOYSA-N
XLogP4.13
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole
CID 113086472
6-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 75084907
5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 67074900
5-(2-ethylsulfonylethyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 19970230
5-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;[methyl(sulfinato)amino]methane
CID 19421876
4-ethyl-N-[1-(1H-indol-3-yl)propan-2-yl]benzenesulfonamide
CID 25047405
[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone
CID 113086415
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;ethene
CID 143897190
2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanesulfonamide
CID 15840027
N'-[2-(1H-indol-3-yl)acetyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzohydrazide
CID 55351992
N-methyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole-5-sulfonamide
CID 163863896
(2S)-1-(benzenesulfonyl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide
CID 35769793

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-indole?
The IUPAC name of 3-[[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-indole (CID 113086485) is 3-[[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-indole is CCc1ccc(S(=O)(=O)N2CCCC2Cc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-indole?
The InChIKey is YKSSIYDNYICCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-2-16-9-11-19(12-10-16)26(24,25)23-13-5-6-18(23)14-17-15-22-21-8-4-3-7-20(17)21/h3-4,7-12,15,18,22H,2,5-6,13-14H2,1H3.
What are the key properties of 3-[[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-indole?
3-[[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-indole has a molecular weight of 368.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-indole is sourced from PubChem (CID 113086485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).