[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate

C22H21N3O3S — CID 42988107

IUPAC[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESCC1Cc2ccccc2N1C(=O)COC(=O)c1csc(NCc2ccccc2)n1
InChIInChI=1S/C22H21N3O3S/c1-15-11-17-9-5-6-10-19(17)25(15)20(26)13-28-21(27)18-14-29-22(24-18)23-12-16-7-3-2-4-8-16/h2-10,14-15H,11-13H2,1H3,(H,23,24)
InChIKeyYGAXTVVIMXJJPQ-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.89
Rot. Bonds6

About [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (PubChem CID 42988107) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
PubChem CID42988107
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESCC1Cc2ccccc2N1C(=O)COC(=O)c1csc(NCc2ccccc2)n1
InChIInChI=1S/C22H21N3O3S/c1-15-11-17-9-5-6-10-19(17)25(15)20(26)13-28-21(27)18-14-29-22(24-18)23-12-16-7-3-2-4-8-16/h2-10,14-15H,11-13H2,1H3,(H,23,24)
InChIKeyYGAXTVVIMXJJPQ-UHFFFAOYSA-N
XLogP3.89
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 5236735
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-benzylbenzoate
CID 7809555
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 46827338
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078937
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 7889736
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-ethylbenzoate
CID 42962850
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7485166
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734832
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734834
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 2127625
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 11930373
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 16541994

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (CID 42988107) is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is CC1Cc2ccccc2N1C(=O)COC(=O)c1csc(NCc2ccccc2)n1.
What is the InChIKey of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is YGAXTVVIMXJJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-15-11-17-9-5-6-10-19(17)25(15)20(26)13-28-21(27)18-14-29-22(24-18)23-12-16-7-3-2-4-8-16/h2-10,14-15H,11-13H2,1H3,(H,23,24).
What are the key properties of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 407.50 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 42988107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).