1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyethanone

C24H25N3O3S — CID 126418747

IUPAC1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyethanone
SMILESCOCCn1ccc2c(OCC(=O)N3CCC[C@H]3c3nc4ccccc4s3)cccc21
InChIInChI=1S/C24H25N3O3S/c1-29-15-14-26-13-11-17-19(26)7-4-9-21(17)30-16-23(28)27-12-5-8-20(27)24-25-18-6-2-3-10-22(18)31-24/h2-4,6-7,9-11,13,20H,5,8,12,14-16H2,1H3/t20-/m0/s1
InChIKeyYMURFUXGJMCOFM-FQEVSTJZSA-N
MW435.55 g/mol
LogP4.64
Rot. Bonds7

About 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyethanone

1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyethanone (PubChem CID 126418747) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyethanone.

Molecular Properties

Compound Name1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyethanone
PubChem CID126418747
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyethanone
SMILESCOCCn1ccc2c(OCC(=O)N3CCC[C@H]3c3nc4ccccc4s3)cccc21
InChIInChI=1S/C24H25N3O3S/c1-29-15-14-26-13-11-17-19(26)7-4-9-21(17)30-16-23(28)27-12-5-8-20(27)24-25-18-6-2-3-10-22(18)31-24/h2-4,6-7,9-11,13,20H,5,8,12,14-16H2,1H3/t20-/m0/s1
InChIKeyYMURFUXGJMCOFM-FQEVSTJZSA-N
XLogP4.64
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998
2-[1-(2-methoxyethyl)indol-4-yl]oxy-1-[(2S)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]ethanone
CID 125431084
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)piperidin-1-yl]-3-indol-1-ylpropan-1-one
CID 31791984
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 31791685
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 51143344
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-oxoethoxy]benzonitrile
CID 9204142
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 25482819
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 42904627
1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one
CID 55456282
1-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-3-hydroxy-2-methylpyridin-4-one
CID 71664697

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyethanone?
The IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyethanone (CID 126418747) is 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyethanone.
What is the SMILES notation for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyethanone?
The canonical SMILES for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyethanone is COCCn1ccc2c(OCC(=O)N3CCC[C@H]3c3nc4ccccc4s3)cccc21.
What is the InChIKey of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyethanone?
The InChIKey is YMURFUXGJMCOFM-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-29-15-14-26-13-11-17-19(26)7-4-9-21(17)30-16-23(28)27-12-5-8-20(27)24-25-18-6-2-3-10-22(18)31-24/h2-4,6-7,9-11,13,20H,5,8,12,14-16H2,1H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyethanone?
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyethanone has a molecular weight of 435.55 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyethanone is sourced from PubChem (CID 126418747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).