3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole

C21H24N2O3S — CID 113087340

IUPAC3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3c(C)[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C21H24N2O3S/c1-15-21(19-5-3-4-6-20(19)22-15)16-11-13-23(14-12-16)27(24,25)18-9-7-17(26-2)8-10-18/h3-10,16,22H,11-14H2,1-2H3
InChIKeyNSSFILWKDHFUKQ-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.05
Rot. Bonds4

About 3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole

3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole (PubChem CID 113087340) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole
PubChem CID113087340
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3c(C)[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C21H24N2O3S/c1-15-21(19-5-3-4-6-20(19)22-15)16-11-13-23(14-12-16)27(24,25)18-9-7-17(26-2)8-10-18/h3-10,16,22H,11-14H2,1-2H3
InChIKeyNSSFILWKDHFUKQ-UHFFFAOYSA-N
XLogP4.05
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole
CID 113087361
3-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-methyl-1H-indole
CID 113086654
2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole
CID 47320292
3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole
CID 113087351
2-(4-methoxyphenyl)-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087303
1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 60552262
4-(2-chlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 171678470
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552
2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086652
4-methoxy-N-[3-methyl-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 60552904
1-(4-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084236

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole?
The IUPAC name of 3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole (CID 113087340) is 3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole?
The canonical SMILES for 3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole is COc1ccc(S(=O)(=O)N2CCC(c3c(C)[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole?
The InChIKey is NSSFILWKDHFUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-15-21(19-5-3-4-6-20(19)22-15)16-11-13-23(14-12-16)27(24,25)18-9-7-17(26-2)8-10-18/h3-10,16,22H,11-14H2,1-2H3.
What are the key properties of 3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole?
3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole has a molecular weight of 384.50 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole is sourced from PubChem (CID 113087340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).