3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole

C21H22N2O4S — CID 113087351

IUPAC3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1C1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22N2O4S/c1-14-21(17-4-2-3-5-18(17)22-14)15-8-10-23(11-9-15)28(24,25)16-6-7-19-20(12-16)27-13-26-19/h2-7,12,15,22H,8-11,13H2,1H3
InChIKeyMUIQETTVRKWFSX-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.77
Rot. Bonds3

About 3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole

3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole (PubChem CID 113087351) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole
PubChem CID113087351
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1C1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22N2O4S/c1-14-21(17-4-2-3-5-18(17)22-14)15-8-10-23(11-9-15)28(24,25)16-6-7-19-20(12-16)27-13-26-19/h2-7,12,15,22H,8-11,13H2,1H3
InChIKeyMUIQETTVRKWFSX-UHFFFAOYSA-N
XLogP3.77
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole
CID 113087336
3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole
CID 113087340
2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole
CID 47320292
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole
CID 113087361
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1H-indole
CID 113087895
N-[(2-methyl-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110782363
1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 60552262
1-(1,3-benzodioxol-5-ylsulfonyl)-4-phenylpiperazine
CID 3153760
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086652
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-chlorophenyl)piperazine
CID 113076649
1-(1,3-benzodioxol-5-ylsulfonyl)-N,N-diethylpiperidine-4-carboxamide
CID 113005310

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole (CID 113087351) is 3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole is Cc1[nH]c2ccccc2c1C1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole?
The InChIKey is MUIQETTVRKWFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14-21(17-4-2-3-5-18(17)22-14)15-8-10-23(11-9-15)28(24,25)16-6-7-19-20(12-16)27-13-26-19/h2-7,12,15,22H,8-11,13H2,1H3.
What are the key properties of 3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole?
3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole has a molecular weight of 398.48 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole is sourced from PubChem (CID 113087351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).