3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-indole

C24H31N3O2S2 — CID 141164181

IUPAC3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-indole
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3ccc(-c4cc(CN5CCCC5)cs4)cc23)CC1
InChIInChI=1S/C24H31N3O2S2/c1-2-31(28,29)27-11-7-19(8-12-27)22-15-25-23-6-5-20(14-21(22)23)24-13-18(17-30-24)16-26-9-3-4-10-26/h5-6,13-15,17,19,25H,2-4,7-12,16H2,1H3
InChIKeyPUODOBMZWDSHSZ-UHFFFAOYSA-N
MW457.67 g/mol
LogP5.02
Rot. Bonds6

About 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-indole

3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-indole (PubChem CID 141164181) has the molecular formula C24H31N3O2S2 and a molecular weight of 457.67 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-indole.

Molecular Properties

Compound Name3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-indole
PubChem CID141164181
Molecular FormulaC24H31N3O2S2
Molecular Weight457.67 g/mol
Exact Mass457.19
IUPAC Name3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-indole
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3ccc(-c4cc(CN5CCCC5)cs4)cc23)CC1
InChIInChI=1S/C24H31N3O2S2/c1-2-31(28,29)27-11-7-19(8-12-27)22-15-25-23-6-5-20(14-21(22)23)24-13-18(17-30-24)16-26-9-3-4-10-26/h5-6,13-15,17,19,25H,2-4,7-12,16H2,1H3
InChIKeyPUODOBMZWDSHSZ-UHFFFAOYSA-N
XLogP5.02
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.67
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-3-yl]-N-methylmethanamine
CID 141164155
N-ethyl-N-[[4-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]ethanamine
CID 141164179
N-[[4-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]cyclobutanamine
CID 141164136
1-[4-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-2-yl]-N,N-dimethylmethanamine
CID 141164135
5-(4-methylphenyl)-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole
CID 141141081
N-[[5-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-2-yl]methyl]butan-1-amine
CID 141164204
N-[3-[4-[5-(4-ethylphenyl)-1H-indol-3-yl]piperidin-1-yl]sulfonylpropyl]cyclopentanamine
CID 141141031
4-[3-[4-(5-thiophen-2-yl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropyl]morpholine
CID 141141032
N-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]pentanamide
CID 141164185
N-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]hexanamide
CID 141164206
3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 66723397
1-[3-[4-(5-phenyl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropyl]piperidin-4-ol
CID 141141048

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-indole?
The IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-indole (CID 141164181) is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-indole.
What is the SMILES notation for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-indole?
The canonical SMILES for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-indole is CCS(=O)(=O)N1CCC(c2c[nH]c3ccc(-c4cc(CN5CCCC5)cs4)cc23)CC1.
What is the InChIKey of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-indole?
The InChIKey is PUODOBMZWDSHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S2/c1-2-31(28,29)27-11-7-19(8-12-27)22-15-25-23-6-5-20(14-21(22)23)24-13-18(17-30-24)16-26-9-3-4-10-26/h5-6,13-15,17,19,25H,2-4,7-12,16H2,1H3.
What are the key properties of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-indole?
3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-indole has a molecular weight of 457.67 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-indole is sourced from PubChem (CID 141164181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).