3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile

C21H17N3O2S — CID 25477722

IUPAC3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile
SMILESCc1nc(-c2ccc3c(c2)CCN3C(=O)COc2cccc(C#N)c2)cs1
InChIInChI=1S/C21H17N3O2S/c1-14-23-19(13-27-14)16-5-6-20-17(10-16)7-8-24(20)21(25)12-26-18-4-2-3-15(9-18)11-22/h2-6,9-10,13H,7-8,12H2,1H3
InChIKeyOPBCTWIDNVLRDG-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.96
Rot. Bonds4

About 3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile

3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 25477722) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID25477722
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile
SMILESCc1nc(-c2ccc3c(c2)CCN3C(=O)COc2cccc(C#N)c2)cs1
InChIInChI=1S/C21H17N3O2S/c1-14-23-19(13-27-14)16-5-6-20-17(10-16)7-8-24(20)21(25)12-26-18-4-2-3-15(9-18)11-22/h2-6,9-10,13H,7-8,12H2,1H3
InChIKeyOPBCTWIDNVLRDG-UHFFFAOYSA-N
XLogP3.96
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methoxyphenyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 27899486
[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 37323273
[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 37327796
3-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzonitrile
CID 51286920
3-cyclopentyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]propan-1-one
CID 18270362
[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449581
2-(1H-benzimidazol-2-ylsulfanyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 46644068
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 18206501
2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 18280412
(2,4-dimethoxyphenyl)-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]methanone
CID 34162563
N,N-diethyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]piperazine-1-carboxamide
CID 37194992
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 34712894

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile (CID 25477722) is 3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile is Cc1nc(-c2ccc3c(c2)CCN3C(=O)COc2cccc(C#N)c2)cs1.
What is the InChIKey of 3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is OPBCTWIDNVLRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-14-23-19(13-27-14)16-5-6-20-17(10-16)7-8-24(20)21(25)12-26-18-4-2-3-15(9-18)11-22/h2-6,9-10,13H,7-8,12H2,1H3.
What are the key properties of 3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile?
3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 375.45 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 25477722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).