[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

C22H22N2O3S — CID 4612804

IUPAC[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCC1Cc2ccccc2N1C(=O)COC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C22H22N2O3S/c1-15-13-16-7-2-4-9-18(16)24(15)21(25)14-27-22(26)12-6-11-20-23-17-8-3-5-10-19(17)28-20/h2-5,7-10,15H,6,11-14H2,1H3
InChIKeyXKDWBBCAJGBTHG-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.14
Rot. Bonds6

About [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 4612804) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID4612804
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCC1Cc2ccccc2N1C(=O)COC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C22H22N2O3S/c1-15-13-16-7-2-4-9-18(16)24(15)21(25)14-27-22(26)12-6-11-20-23-17-8-3-5-10-19(17)28-20/h2-5,7-10,15H,6,11-14H2,1H3
InChIKeyXKDWBBCAJGBTHG-UHFFFAOYSA-N
XLogP4.14
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2351065
4-(1,3-benzothiazol-2-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 166200219
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2028772
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 2557186
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 4881991
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 9337431
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 30636752
4-(1,3-benzothiazol-2-yl)-1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]butan-1-one
CID 96537684
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895848

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 4612804) is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is CC1Cc2ccccc2N1C(=O)COC(=O)CCCc1nc2ccccc2s1.
What is the InChIKey of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is XKDWBBCAJGBTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-15-13-16-7-2-4-9-18(16)24(15)21(25)14-27-22(26)12-6-11-20-23-17-8-3-5-10-19(17)28-20/h2-5,7-10,15H,6,11-14H2,1H3.
What are the key properties of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 394.50 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 4612804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).