3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole

C14H18N2O2S — CID 113086472

IUPAC3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole
SMILESCS(=O)(=O)N1CCCC1Cc1c[nH]c2ccccc12
InChIInChI=1S/C14H18N2O2S/c1-19(17,18)16-8-4-5-12(16)9-11-10-15-14-7-3-2-6-13(11)14/h2-3,6-7,10,12,15H,4-5,8-9H2,1H3
InChIKeyBBNKTNSDSCRWJD-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.13
Rot. Bonds3

About 3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole

3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole (PubChem CID 113086472) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole.

Molecular Properties

Compound Name3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole
PubChem CID113086472
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole
SMILESCS(=O)(=O)N1CCCC1Cc1c[nH]c2ccccc12
InChIInChI=1S/C14H18N2O2S/c1-19(17,18)16-8-4-5-12(16)9-11-10-15-14-7-3-2-6-13(11)14/h2-3,6-7,10,12,15H,4-5,8-9H2,1H3
InChIKeyBBNKTNSDSCRWJD-UHFFFAOYSA-N
XLogP2.13
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-indole
CID 113086485
[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone
CID 113086415
2-methyl-4-[3-[[1-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-indol-5-yl]butan-2-ol
CID 19077568
[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113086455
[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-2-yl]methanol
CID 123796062
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 878346
3-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086588
(3-chlorophenyl)-[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 113086444
2-(1H-indol-3-yl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 115316334
3-[[(2R)-2-ethylpiperidin-1-yl]methyl]-1H-indole
CID 730166
N-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073224
2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanesulfonamide
CID 15840027

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole?
The IUPAC name of 3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole (CID 113086472) is 3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole.
What is the SMILES notation for 3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole?
The canonical SMILES for 3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole is CS(=O)(=O)N1CCCC1Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole?
The InChIKey is BBNKTNSDSCRWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-19(17,18)16-8-4-5-12(16)9-11-10-15-14-7-3-2-6-13(11)14/h2-3,6-7,10,12,15H,4-5,8-9H2,1H3.
What are the key properties of 3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole?
3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole has a molecular weight of 278.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole is sourced from PubChem (CID 113086472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).