[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(6-ethoxy-1H-indol-2-yl)methanone

C22H21N3O2S — CID 55822510

IUPAC[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(6-ethoxy-1H-indol-2-yl)methanone
SMILESCCOc1ccc2cc(C(=O)N3CCCC3c3nc4ccccc4s3)[nH]c2c1
InChIInChI=1S/C22H21N3O2S/c1-2-27-15-10-9-14-12-18(23-17(14)13-15)22(26)25-11-5-7-19(25)21-24-16-6-3-4-8-20(16)28-21/h3-4,6,8-10,12-13,19,23H,2,5,7,11H2,1H3
InChIKeyDWRMNONBDWOVEE-UHFFFAOYSA-N
MW391.50 g/mol
LogP5.15
Rot. Bonds4

About [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(6-ethoxy-1H-indol-2-yl)methanone

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(6-ethoxy-1H-indol-2-yl)methanone (PubChem CID 55822510) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(6-ethoxy-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(6-ethoxy-1H-indol-2-yl)methanone
PubChem CID55822510
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(6-ethoxy-1H-indol-2-yl)methanone
SMILESCCOc1ccc2cc(C(=O)N3CCCC3c3nc4ccccc4s3)[nH]c2c1
InChIInChI=1S/C22H21N3O2S/c1-2-27-15-10-9-14-12-18(23-17(14)13-15)22(26)25-11-5-7-19(25)21-24-16-6-3-4-8-20(16)28-21/h3-4,6,8-10,12-13,19,23H,2,5,7,11H2,1H3
InChIKeyDWRMNONBDWOVEE-UHFFFAOYSA-N
XLogP5.15
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 55329187
5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 102556002
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 51143344
ethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112789783
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(6-ethoxy-1H-indol-2-yl)methanone
CID 94487538
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
CID 95724560
2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 112789782
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
2-[3-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenoxy]acetamide
CID 134048765
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(6-ethoxy-1H-indol-2-yl)methanone?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(6-ethoxy-1H-indol-2-yl)methanone (CID 55822510) is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(6-ethoxy-1H-indol-2-yl)methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(6-ethoxy-1H-indol-2-yl)methanone?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(6-ethoxy-1H-indol-2-yl)methanone is CCOc1ccc2cc(C(=O)N3CCCC3c3nc4ccccc4s3)[nH]c2c1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(6-ethoxy-1H-indol-2-yl)methanone?
The InChIKey is DWRMNONBDWOVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-2-27-15-10-9-14-12-18(23-17(14)13-15)22(26)25-11-5-7-19(25)21-24-16-6-3-4-8-20(16)28-21/h3-4,6,8-10,12-13,19,23H,2,5,7,11H2,1H3.
What are the key properties of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(6-ethoxy-1H-indol-2-yl)methanone?
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(6-ethoxy-1H-indol-2-yl)methanone has a molecular weight of 391.50 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(6-ethoxy-1H-indol-2-yl)methanone is sourced from PubChem (CID 55822510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).