1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone

C22H20FN3OS — CID 134005126

IUPAC1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C22H20FN3OS/c1-13-15(16-11-14(23)8-9-17(16)24-13)12-21(27)26-10-4-6-19(26)22-25-18-5-2-3-7-20(18)28-22/h2-3,5,7-9,11,19,24H,4,6,10,12H2,1H3
InChIKeyNWTPDTTUMFHKBF-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.13
Rot. Bonds3

About 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone (PubChem CID 134005126) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
PubChem CID134005126
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C22H20FN3OS/c1-13-15(16-11-14(23)8-9-17(16)24-13)12-21(27)26-10-4-6-19(26)22-25-18-5-2-3-7-20(18)28-22/h2-3,5,7-9,11,19,24H,4,6,10,12H2,1H3
InChIKeyNWTPDTTUMFHKBF-UHFFFAOYSA-N
XLogP5.13
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.13
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

1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 86957499
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 51143344
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 25377292
1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 55595656
4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 41111587
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 25377303
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 40815012
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 41367930
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 4881047
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 31790910

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone (CID 134005126) is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone is Cc1[nH]c2ccc(F)cc2c1CC(=O)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is NWTPDTTUMFHKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3OS/c1-13-15(16-11-14(23)8-9-17(16)24-13)12-21(27)26-10-4-6-19(26)22-25-18-5-2-3-7-20(18)28-22/h2-3,5,7-9,11,19,24H,4,6,10,12H2,1H3.
What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 393.49 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 134005126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).