2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

C22H31N3O — CID 92560101

IUPAC2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCc1ccc2[nH]c(C)c(CC(=O)N3CCCC[C@H]3CN3CCCC3)c2c1
InChIInChI=1S/C22H31N3O/c1-16-8-9-21-20(13-16)19(17(2)23-21)14-22(26)25-12-4-3-7-18(25)15-24-10-5-6-11-24/h8-9,13,18,23H,3-7,10-12,14-15H2,1-2H3/t18-/m0/s1
InChIKeyLMVQEDAHOTWMLQ-SFHVURJKSA-N
MW353.51 g/mol
LogP3.80
Rot. Bonds4

About 2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 92560101) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID92560101
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCc1ccc2[nH]c(C)c(CC(=O)N3CCCC[C@H]3CN3CCCC3)c2c1
InChIInChI=1S/C22H31N3O/c1-16-8-9-21-20(13-16)19(17(2)23-21)14-22(26)25-12-4-3-7-18(25)15-24-10-5-6-11-24/h8-9,13,18,23H,3-7,10-12,14-15H2,1-2H3/t18-/m0/s1
InChIKeyLMVQEDAHOTWMLQ-SFHVURJKSA-N
XLogP3.80
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methyl-1-benzofuran-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 51504317
(3,5-dimethyl-1H-indol-2-yl)-[(2R)-2-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 97123700
1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
CID 97156000
1-[(3aS,9aS)-3a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-(2,5-dimethyl-1H-indol-3-yl)ethanone
CID 110130693
2-(2,5-dimethyl-1H-indol-3-yl)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone
CID 51935933
2-(2,5-dimethyl-1H-indol-3-yl)-N-[(2R)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
CID 51505044
N'-[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]-4-oxo-4-pyrrolidin-1-ylbutanehydrazide
CID 3887038
6-methyl-5-[2-oxo-2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-1H-pyrimidine-2,4-dione
CID 70772941
2-(4-hydroxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 14810985
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 95975011
3-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137150707
2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 92560099

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (CID 92560101) is 2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is Cc1ccc2[nH]c(C)c(CC(=O)N3CCCC[C@H]3CN3CCCC3)c2c1.
What is the InChIKey of 2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is LMVQEDAHOTWMLQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N3O/c1-16-8-9-21-20(13-16)19(17(2)23-21)14-22(26)25-12-4-3-7-18(25)15-24-10-5-6-11-24/h8-9,13,18,23H,3-7,10-12,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 353.51 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 92560101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).