4-(1H-indol-3-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one

C20H22N2OS — CID 8010073

IUPAC4-(1H-indol-3-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCc1c[nH]c2ccccc12)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C20H22N2OS/c23-20(22-12-4-9-18(22)19-10-5-13-24-19)11-3-6-15-14-21-17-8-2-1-7-16(15)17/h1-2,5,7-8,10,13-14,18,21H,3-4,6,9,11-12H2/t18-/m0/s1
InChIKeyZZEAKTQZHYFQDW-SFHVURJKSA-N
MW338.48 g/mol
LogP4.92
Rot. Bonds5

About 4-(1H-indol-3-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one

4-(1H-indol-3-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one (PubChem CID 8010073) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1H-indol-3-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one
PubChem CID8010073
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name4-(1H-indol-3-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCc1c[nH]c2ccccc12)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C20H22N2OS/c23-20(22-12-4-9-18(22)19-10-5-13-24-19)11-3-6-15-14-21-17-8-2-1-7-16(15)17/h1-2,5,7-8,10,13-14,18,21H,3-4,6,9,11-12H2/t18-/m0/s1
InChIKeyZZEAKTQZHYFQDW-SFHVURJKSA-N
XLogP4.92
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1H-indol-3-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 94787896
4-(1H-indol-3-yl)-1-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]butan-1-one
CID 38717084
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 51269932
1-[2-(1H-imidazol-2-yl)piperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 47089015
3-(1H-indol-3-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 94783773
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
6-[1-[3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]-1H-pyrimidin-2-one
CID 110114854
3-(1H-indol-3-yl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 50980068
1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 97093757
4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 55738710
1H-indol-4-yl-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 60958650
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(1H-indol-3-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one (CID 8010073) is 4-(1H-indol-3-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1H-indol-3-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(1H-indol-3-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one is O=C(CCCc1c[nH]c2ccccc12)N1CCC[C@H]1c1cccs1.
What is the InChIKey of 4-(1H-indol-3-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one?
The InChIKey is ZZEAKTQZHYFQDW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2OS/c23-20(22-12-4-9-18(22)19-10-5-13-24-19)11-3-6-15-14-21-17-8-2-1-7-16(15)17/h1-2,5,7-8,10,13-14,18,21H,3-4,6,9,11-12H2/t18-/m0/s1.
What are the key properties of 4-(1H-indol-3-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one?
4-(1H-indol-3-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one has a molecular weight of 338.48 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 8010073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).